benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

C35H52N4O7 — CID 122406181

IUPACbenzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCCC(CC)NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)O)C(C)(C)C
InChIInChI=1S/C35H52N4O7/c1-7-26(8-2)37-30(42)20-27(35(4,5)6)32(43)36-21-29(41)28(19-24-15-11-9-12-16-24)38-33(44)31(23(3)40)39-34(45)46-22-25-17-13-10-14-18-25/h9-18,23,26-29,31,40-41H,7-8,19-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,44)(H,39,45)/t23?,27?,28-,29+,31-/m0/s1
InChIKeyMLTNWSFWNACYOG-FSPQVQRGSA-N
MW640.82 g/mol
LogP3.22
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 122406181) has the molecular formula C35H52N4O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID122406181
Molecular FormulaC35H52N4O7
Molecular Weight640.82 g/mol
Exact Mass640.38
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCCC(CC)NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)O)C(C)(C)C
InChIInChI=1S/C35H52N4O7/c1-7-26(8-2)37-30(42)20-27(35(4,5)6)32(43)36-21-29(41)28(19-24-15-11-9-12-16-24)38-33(44)31(23(3)40)39-34(45)46-22-25-17-13-10-14-18-25/h9-18,23,26-29,31,40-41H,7-8,19-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,44)(H,39,45)/t23?,27?,28-,29+,31-/m0/s1
InChIKeyMLTNWSFWNACYOG-FSPQVQRGSA-N
XLogP3.22
TPSA166.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 6400268
methyl 2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetate
CID 13372687
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid
CID 122447464
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
N-benzyl-N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57374021
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 122406181) is benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is CCC(CC)NC(=O)CC(C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)O)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is MLTNWSFWNACYOG-FSPQVQRGSA-N. The full InChI is InChI=1S/C35H52N4O7/c1-7-26(8-2)37-30(42)20-27(35(4,5)6)32(43)36-21-29(41)28(19-24-15-11-9-12-16-24)38-33(44)31(23(3)40)39-34(45)46-22-25-17-13-10-14-18-25/h9-18,23,26-29,31,40-41H,7-8,19-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,44)(H,39,45)/t23?,27?,28-,29+,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 640.82 g/mol, XLogP of 3.22, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3R)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122406181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).