benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate

C37H41N5O8 — CID 165384464

IUPACbenzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCN(C(=O)OCc4ccccc4)C3=O)C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C37H41N5O8/c1-24(2)19-30(39-33(43)31-20-28-29(38-31)15-10-16-32(28)48-3)34(44)40-42(37(47)50-23-26-13-8-5-9-14-26)21-27-17-18-41(35(27)45)36(46)49-22-25-11-6-4-7-12-25/h4-16,20,24,27,30,38H,17-19,21-23H2,1-3H3,(H,39,43)(H,40,44)/t27-,30-/m0/s1
InChIKeyTZAPKRNHAWTRDT-FIBWVYCGSA-N
MW683.76 g/mol
LogP5.18
Rot. Bonds12

About benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate

benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 165384464) has the molecular formula C37H41N5O8 and a molecular weight of 683.76 g/mol. Its IUPAC name is benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID165384464
Molecular FormulaC37H41N5O8
Molecular Weight683.76 g/mol
Exact Mass683.30
IUPAC Namebenzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCN(C(=O)OCc4ccccc4)C3=O)C(=O)OCc3ccccc3)cc12
InChIInChI=1S/C37H41N5O8/c1-24(2)19-30(39-33(43)31-20-28-29(38-31)15-10-16-32(28)48-3)34(44)40-42(37(47)50-23-26-13-8-5-9-14-26)21-27-17-18-41(35(27)45)36(46)49-22-25-11-6-4-7-12-25/h4-16,20,24,27,30,38H,17-19,21-23H2,1-3H3,(H,39,43)(H,40,44)/t27-,30-/m0/s1
InChIKeyTZAPKRNHAWTRDT-FIBWVYCGSA-N
XLogP5.18
TPSA159.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]pentan-2-yl]-1H-indole-2-carboxamide
CID 167534112
[(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate
CID 156882292
(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxo-4-(propanoyloxymethoxy)butyl]-2-oxopyrrolidine-1-carboxylic acid
CID 175250677
[(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate
CID 175374016
(3S)-3-[(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-(2-oxo-1,3-dioxol-4-yl)ethyl]-2-oxopyrrolidine-1-carboxylic acid
CID 175250635
4-methoxy-N-[(2S)-4-methyl-1-[2-[(E)-3-methylsulfonylprop-2-enoyl]-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 165384318
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
N-[(2S)-1-[2-(cyanomethyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 165384450
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate
CID 162396326
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
[(1R)-1-[(3S)-3-[(2S)-4-(carboxyoxymethoxy)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]ethyl] methyl carbonate
CID 175250733

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate (CID 165384464) is benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NN(C[C@@H]3CCN(C(=O)OCc4ccccc4)C3=O)C(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is TZAPKRNHAWTRDT-FIBWVYCGSA-N. The full InChI is InChI=1S/C37H41N5O8/c1-24(2)19-30(39-33(43)31-20-28-29(38-31)15-10-16-32(28)48-3)34(44)40-42(37(47)50-23-26-13-8-5-9-14-26)21-27-17-18-41(35(27)45)36(46)49-22-25-11-6-4-7-12-25/h4-16,20,24,27,30,38H,17-19,21-23H2,1-3H3,(H,39,43)(H,40,44)/t27-,30-/m0/s1.
What are the key properties of benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate?
benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 683.76 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-phenylmethoxycarbonylamino]methyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 165384464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).