(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

C32H39N5O3 — CID 69320419

IUPAC(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCc1cnn(C)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C32H39N5O3/c1-23(38)11-5-3-8-16-29(35-30(39)18-17-24-21-34-37(2)22-24)32(40)33-20-19-27-26-14-9-10-15-28(26)36-31(27)25-12-6-4-7-13-25/h4,6-7,9-10,12-15,21-22,29,36H,3,5,8,11,16-20H2,1-2H3,(H,33,40)(H,35,39)/t29-/m0/s1
InChIKeyYGUNPBLDRFXJHQ-LJAQVGFWSA-N
MW541.70 g/mol
LogP4.88
Rot. Bonds15

About (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide

(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (PubChem CID 69320419) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
PubChem CID69320419
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
SMILESCC(=O)CCCCC[C@H](NC(=O)CCc1cnn(C)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C32H39N5O3/c1-23(38)11-5-3-8-16-29(35-30(39)18-17-24-21-34-37(2)22-24)32(40)33-20-19-27-26-14-9-10-15-28(26)36-31(27)25-12-6-4-7-13-25/h4,6-7,9-10,12-15,21-22,29,36H,3,5,8,11,16-20H2,1-2H3,(H,33,40)(H,35,39)/t29-/m0/s1
InChIKeyYGUNPBLDRFXJHQ-LJAQVGFWSA-N
XLogP4.88
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The IUPAC name of (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide (CID 69320419) is (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide.
What is the SMILES notation for (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The canonical SMILES for (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is CC(=O)CCCCC[C@H](NC(=O)CCc1cnn(C)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
The InChIKey is YGUNPBLDRFXJHQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-23(38)11-5-3-8-16-29(35-30(39)18-17-24-21-34-37(2)22-24)32(40)33-20-19-27-26-14-9-10-15-28(26)36-31(27)25-12-6-4-7-13-25/h4,6-7,9-10,12-15,21-22,29,36H,3,5,8,11,16-20H2,1-2H3,(H,33,40)(H,35,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide?
(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide has a molecular weight of 541.70 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide is sourced from PubChem (CID 69320419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).