(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

C28H35N3O5S — CID 11584498

IUPAC(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CS(C)(=O)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H35N3O5S/c1-20(32)11-5-3-8-16-25(30-26(33)19-37(2,35)36)28(34)29-18-17-23-22-14-9-10-15-24(22)31-27(23)21-12-6-4-7-13-21/h4,6-7,9-10,12-15,25,31H,3,5,8,11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyXAROGMVIAWOTMC-VWLOTQADSA-N
MW525.67 g/mol
LogP3.56
Rot. Bonds14

About (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 11584498) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
PubChem CID11584498
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Name(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CS(C)(=O)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H35N3O5S/c1-20(32)11-5-3-8-16-25(30-26(33)19-37(2,35)36)28(34)29-18-17-23-22-14-9-10-15-24(22)31-27(23)21-12-6-4-7-13-21/h4,6-7,9-10,12-15,25,31H,3,5,8,11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t25-/m0/s1
InChIKeyXAROGMVIAWOTMC-VWLOTQADSA-N
XLogP3.56
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319086
(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319135
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69321419
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide
CID 69321858
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69323403
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]thiophene-2-carboxamide
CID 69323102
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
CID 69319358
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]azetidine-2-carboxamide
CID 140528434
(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320419
(2S)-2-[[2-(furan-2-yl)-2-oxoacetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320738
5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
CID 69321024
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide
CID 69319567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 11584498) is (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.
What is the SMILES notation for (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The canonical SMILES for (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CC(=O)CCCCC[C@H](NC(=O)CS(C)(=O)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The InChIKey is XAROGMVIAWOTMC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-20(32)11-5-3-8-16-25(30-26(33)19-37(2,35)36)28(34)29-18-17-23-22-14-9-10-15-24(22)31-27(23)21-12-6-4-7-13-21/h4,6-7,9-10,12-15,25,31H,3,5,8,11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 525.67 g/mol, XLogP of 3.56, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 11584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).