benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate

C25H27N3O7 — CID 102405238

IUPACbenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C=O
InChIInChI=1S/C25H27N3O7/c1-16(26-23(32)17(2)27-25(34)35-15-19-11-7-4-8-12-19)24(33)28-20(22(31)21(30)14-29)13-18-9-5-3-6-10-18/h3-12,14,16-17,20H,13,15H2,1-2H3,(H,26,32)(H,27,34)(H,28,33)/t16-,17-,20-/m0/s1
InChIKeyALOVTBYWPQCVSI-ZWOKBUDYSA-N
MW481.51 g/mol
LogP0.87
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 102405238) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
PubChem CID102405238
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C=O
InChIInChI=1S/C25H27N3O7/c1-16(26-23(32)17(2)27-25(34)35-15-19-11-7-4-8-12-19)24(33)28-20(22(31)21(30)14-29)13-18-9-5-3-6-10-18/h3-12,14,16-17,20H,13,15H2,1-2H3,(H,26,32)(H,27,34)(H,28,33)/t16-,17-,20-/m0/s1
InChIKeyALOVTBYWPQCVSI-ZWOKBUDYSA-N
XLogP0.87
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]amino]propan-2-yl]carbamate
CID 59171170
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 174760143
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71421465
1-methylsulfonylethene;(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 67333957
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985476
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate (CID 102405238) is benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)C=O.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ALOVTBYWPQCVSI-ZWOKBUDYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-16(26-23(32)17(2)27-25(34)35-15-19-11-7-4-8-12-19)24(33)28-20(22(31)21(30)14-29)13-18-9-5-3-6-10-18/h3-12,14,16-17,20H,13,15H2,1-2H3,(H,26,32)(H,27,34)(H,28,33)/t16-,17-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 0.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3,4,5-trioxo-1-phenylpentan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 102405238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).