XM2

N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide

Created:	2020-08-13
Last modified:	2024-09-27

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1 entries where XM2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	5
Bond Count	89
Aromatic Bond Count	12

2D diagram of XM2

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Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
Formula	C₃₂ H₄₄ N₄ O₇
Molecular Weight	596.714
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O
SMILES	CACTVS	3.385	C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
Canonical SMILES	CACTVS	3.385	C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C32H44N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,21,24-27,37H,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
InChIKey	InChI	1.03	QJOPPFBQFHKESK-FFXRMZKPSA-N

Related Resource References

Resource Name	Reference
PubChem	155804599

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