N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

C33H39N3O5S — CID 98099116

IUPACN-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCc2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C33H39N3O5S/c1-39-28-18-23(19-29(40-2)32(28)41-3)31(33(38)35-24-10-5-4-6-11-24)36(21-25-12-9-17-42-25)30(37)16-15-22-20-34-27-14-8-7-13-26(22)27/h7-9,12-14,17-20,24,31,34H,4-6,10-11,15-16,21H2,1-3H3,(H,35,38)/t31-/m0/s1
InChIKeyPKJQZYFLRZYVPC-HKBQPEDESA-N
MW589.76 g/mol
LogP6.41
Rot. Bonds12

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 98099116) has the molecular formula C33H39N3O5S and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID98099116
Molecular FormulaC33H39N3O5S
Molecular Weight589.76 g/mol
Exact Mass589.26
IUPAC NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCc2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C33H39N3O5S/c1-39-28-18-23(19-29(40-2)32(28)41-3)31(33(38)35-24-10-5-4-6-11-24)36(21-25-12-9-17-42-25)30(37)16-15-22-20-34-27-14-8-7-13-26(22)27/h7-9,12-14,17-20,24,31,34H,4-6,10-11,15-16,21H2,1-3H3,(H,35,38)/t31-/m0/s1
InChIKeyPKJQZYFLRZYVPC-HKBQPEDESA-N
XLogP6.41
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3190776
(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)acetamide
CID 25309037
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-fluorophenyl)-3-(1H-indol-3-yl)propanamide
CID 98099113
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(3-methylphenyl)propanamide
CID 3191835
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-ethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 3191893
(2R)-N-cyclohexyl-2-[4-(dimethylamino)phenyl]-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 25309081
N-cyclopentyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3201979
(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98097670
N-cyclopentyl-2-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 3202654
N-cyclohexyl-2-(1H-indol-3-yl)-2-[(3-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3191185
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]acetamide
CID 25308956
(2S)-2-[(2-chlorophenyl)methyl-[2-(1H-indol-3-yl)acetyl]amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 98097598

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 98099116) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCc2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is PKJQZYFLRZYVPC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39N3O5S/c1-39-28-18-23(19-29(40-2)32(28)41-3)31(33(38)35-24-10-5-4-6-11-24)36(21-25-12-9-17-42-25)30(37)16-15-22-20-34-27-14-8-7-13-26(22)27/h7-9,12-14,17-20,24,31,34H,4-6,10-11,15-16,21H2,1-3H3,(H,35,38)/t31-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide?
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 589.76 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 98099116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).