N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide

C28H24N4O2S — CID 44762610

IUPACN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H24N4O2S/c29-27(33)25(15-21-16-30-24-8-4-2-6-22(21)24)32-28(34)20-11-9-18(10-12-20)17-35-26-14-13-19-5-1-3-7-23(19)31-26/h1-14,16,25,30H,15,17H2,(H2,29,33)(H,32,34)/t25-/m0/s1
InChIKeyKMAAOROKVDNTQX-VWLOTQADSA-N
MW480.59 g/mol
LogP4.83
Rot. Bonds8

About N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide (PubChem CID 44762610) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
PubChem CID44762610
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC NameN-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H24N4O2S/c29-27(33)25(15-21-16-30-24-8-4-2-6-22(21)24)32-28(34)20-11-9-18(10-12-20)17-35-26-14-13-19-5-1-3-7-23(19)31-26/h1-14,16,25,30H,15,17H2,(H2,29,33)(H,32,34)/t25-/m0/s1
InChIKeyKMAAOROKVDNTQX-VWLOTQADSA-N
XLogP4.83
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)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

N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(3-hydroxyphenyl)thiophene-2-carboxamide
CID 46900244
(2R)-2-[[2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54108140
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 25352827
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide (CID 44762610) is N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(CSc2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
The InChIKey is KMAAOROKVDNTQX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N4O2S/c29-27(33)25(15-21-16-30-24-8-4-2-6-22(21)24)32-28(34)20-11-9-18(10-12-20)17-35-26-14-13-19-5-1-3-7-23(19)31-26/h1-14,16,25,30H,15,17H2,(H2,29,33)(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide?
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide has a molecular weight of 480.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(quinolin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 44762610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).