3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide

C27H27N3O2S — CID 51934315

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide
SMILESNC(=O)CSCCC(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H27N3O2S/c28-24(31)18-33-16-15-25(32)29-17-22(19-9-3-1-4-10-19)26-21-13-7-8-14-23(21)30-27(26)20-11-5-2-6-12-20/h1-14,22,30H,15-18H2,(H2,28,31)(H,29,32)/t22-/m0/s1
InChIKeyITJRQBSHCVGHPL-QFIPXVFZSA-N
MW457.60 g/mol
LogP4.69
Rot. Bonds10

About 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide (PubChem CID 51934315) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide
PubChem CID51934315
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide
SMILESNC(=O)CSCCC(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H27N3O2S/c28-24(31)18-33-16-15-25(32)29-17-22(19-9-3-1-4-10-19)26-21-13-7-8-14-23(21)30-27(26)20-11-5-2-6-12-20/h1-14,22,30H,15-18H2,(H2,28,31)(H,29,32)/t22-/m0/s1
InChIKeyITJRQBSHCVGHPL-QFIPXVFZSA-N
XLogP4.69
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide (CID 51934315) is 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide is NC(=O)CSCCC(=O)NC[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is ITJRQBSHCVGHPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N3O2S/c28-24(31)18-33-16-15-25(32)29-17-22(19-9-3-1-4-10-19)26-21-13-7-8-14-23(21)30-27(26)20-11-5-2-6-12-20/h1-14,22,30H,15-18H2,(H2,28,31)(H,29,32)/t22-/m0/s1.
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 457.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 51934315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).