N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide

C26H33N3O6 — CID 58239487

IUPACN-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
SMILESCOc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(C)=O)ccc2OC)cc1C(N)=O
InChIInChI=1S/C26H33N3O6/c1-16(30)12-17-7-10-24(35-3)20(14-17)26(33)29-21(6-4-5-11-27)22(31)15-18-8-9-23(34-2)19(13-18)25(28)32/h7-10,13-14,21H,4-6,11-12,15,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyRYGKUDIWXADBPL-NRFANRHFSA-N
MW483.57 g/mol
LogP1.97
Rot. Bonds14

About N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide

N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide (PubChem CID 58239487) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
PubChem CID58239487
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC NameN-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
SMILESCOc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(C)=O)ccc2OC)cc1C(N)=O
InChIInChI=1S/C26H33N3O6/c1-16(30)12-17-7-10-24(35-3)20(14-17)26(33)29-21(6-4-5-11-27)22(31)15-18-8-9-23(34-2)19(13-18)25(28)32/h7-10,13-14,21H,4-6,11-12,15,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyRYGKUDIWXADBPL-NRFANRHFSA-N
XLogP1.97
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-acetamido-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzamide
CID 58359714
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-3,7-diamino-5,5,6,6-tetradeuterio-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide
CID 58359510
N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid
CID 160618093
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane
CID 157456193
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359660
2-[4-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-[[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]phenoxy]acetic acid
CID 58359491
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359630
5-[(3R)-3-amino-6-(carbamoylamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-6-(carbamoylamino)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359712
benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 123853664
(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
CID 162056372
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide?
The IUPAC name of N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide (CID 58239487) is N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide.
What is the SMILES notation for N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide?
The canonical SMILES for N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide is COc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(C)=O)ccc2OC)cc1C(N)=O.
What is the InChIKey of N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide?
The InChIKey is RYGKUDIWXADBPL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-16(30)12-17-7-10-24(35-3)20(14-17)26(33)29-21(6-4-5-11-27)22(31)15-18-8-9-23(34-2)19(13-18)25(28)32/h7-10,13-14,21H,4-6,11-12,15,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide?
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide has a molecular weight of 483.57 g/mol, XLogP of 1.97, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide is sourced from PubChem (CID 58239487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).