benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate

C26H29N3O6 — CID 10435243

IUPACbenzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
SMILESCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H29N3O6/c1-17-14-24(31)35-23-15-20(11-12-21(17)23)28-25(32)22(10-6-7-13-27-18(2)30)29-26(33)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,22H,6-7,10,13,16H2,1-2H3,(H,27,30)(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyQPYCOBUGIVWEDU-QFIPXVFZSA-N
MW479.53 g/mol
LogP3.64
Rot. Bonds10

About benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 10435243) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
PubChem CID10435243
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Namebenzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
SMILESCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C26H29N3O6/c1-17-14-24(31)35-23-15-20(11-12-21(17)23)28-25(32)22(10-6-7-13-27-18(2)30)29-26(33)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,22H,6-7,10,13,16H2,1-2H3,(H,27,30)(H,28,32)(H,29,33)/t22-/m0/s1
InChIKeyQPYCOBUGIVWEDU-QFIPXVFZSA-N
XLogP3.64
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate (CID 10435243) is benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is QPYCOBUGIVWEDU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-17-14-24(31)35-23-15-20(11-12-21(17)23)28-25(32)22(10-6-7-13-27-18(2)30)29-26(33)34-16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,22H,6-7,10,13,16H2,1-2H3,(H,27,30)(H,28,32)(H,29,33)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 479.53 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 10435243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).