[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

C31H35N3O7S — CID 98399771

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIInChI=1S/C31H35N3O7S/c1-6-34-24-10-8-7-9-21(24)22-17-20(11-12-25(22)34)32-28(35)18-41-31(37)23(13-14-42-5)33-30(36)19-15-26(38-2)29(40-4)27(16-19)39-3/h7-12,15-17,23H,6,13-14,18H2,1-5H3,(H,32,35)(H,33,36)/t23-/m0/s1
InChIKeyNCTBYXWMNJBOIA-QHCPKHFHSA-N
MW593.70 g/mol
LogP4.87
Rot. Bonds13

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (PubChem CID 98399771) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
PubChem CID98399771
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIInChI=1S/C31H35N3O7S/c1-6-34-24-10-8-7-9-21(24)22-17-20(11-12-25(22)34)32-28(35)18-41-31(37)23(13-14-42-5)33-30(36)19-15-26(38-2)29(40-4)27(16-19)39-3/h7-12,15-17,23H,6,13-14,18H2,1-5H3,(H,32,35)(H,33,36)/t23-/m0/s1
InChIKeyNCTBYXWMNJBOIA-QHCPKHFHSA-N
XLogP4.87
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
N-(9-ethylcarbazol-3-yl)-3,3-dimethyl-5-oxo-5-[2-(3,4,5-trimethoxybenzoyl)hydrazinyl]pentanamide
CID 4566264
1-(9-ethylcarbazol-3-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 2330748
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98406491
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 4642050
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98394128
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 35651716
2-(3,4-dimethoxyphenyl)sulfanyl-N-(9-ethylcarbazol-3-yl)acetamide
CID 28580453
N-(9-ethylcarbazol-3-yl)-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20861837
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3458466
4-amino-N-(9-ethylcarbazol-3-yl)pentanamide
CID 120558708

Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (CID 98399771) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H](CCSC)NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The InChIKey is NCTBYXWMNJBOIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-6-34-24-10-8-7-9-21(24)22-17-20(11-12-25(22)34)32-28(35)18-41-31(37)23(13-14-42-5)33-30(36)19-15-26(38-2)29(40-4)27(16-19)39-3/h7-12,15-17,23H,6,13-14,18H2,1-5H3,(H,32,35)(H,33,36)/t23-/m0/s1.
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate has a molecular weight of 593.70 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is sourced from PubChem (CID 98399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).