benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H38N4O7 — CID 10530537

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(O)[C@H](CNC=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N4O7/c1-19(2)14-22(32-28(37)39-17-21-12-8-5-9-13-21)25(34)30-23(15-20-10-6-4-7-11-20)26(35)31-24(16-29-18-33)27(36)38-3/h4-13,18-19,22-24,27,36H,14-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,32,37)/t22-,23-,24-,27?/m0/s1
InChIKeyODYGWKXRINBXRU-DKJNXQLESA-N
MW542.63 g/mol
LogP1.25
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10530537) has the molecular formula C28H38N4O7 and a molecular weight of 542.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10530537
Molecular FormulaC28H38N4O7
Molecular Weight542.63 g/mol
Exact Mass542.27
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(O)[C@H](CNC=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H38N4O7/c1-19(2)14-22(32-28(37)39-17-21-12-8-5-9-13-21)25(34)30-23(15-20-10-6-4-7-11-20)26(35)31-24(16-29-18-33)27(36)38-3/h4-13,18-19,22-24,27,36H,14-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,32,37)/t22-,23-,24-,27?/m0/s1
InChIKeyODYGWKXRINBXRU-DKJNXQLESA-N
XLogP1.25
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-methylpropanoylamino)propanoate
CID 10555280
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
methyl 4-[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]oxybenzoate
CID 100923444
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10530537) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(O)[C@H](CNC=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ODYGWKXRINBXRU-DKJNXQLESA-N. The full InChI is InChI=1S/C28H38N4O7/c1-19(2)14-22(32-28(37)39-17-21-12-8-5-9-13-21)25(34)30-23(15-20-10-6-4-7-11-20)26(35)31-24(16-29-18-33)27(36)38-3/h4-13,18-19,22-24,27,36H,14-17H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,32,37)/t22-,23-,24-,27?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 542.63 g/mol, XLogP of 1.25, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-formamido-1-hydroxy-1-methoxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10530537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).