N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide

C25H31N3O3 — CID 118929279

IUPACN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(CC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-23(16-26-22-14-20-5-1-2-6-21(20)15-22)17-27-25(31)19-9-7-18(8-10-19)13-24(30)28-11-3-4-12-28/h1-2,5-10,22-23,26,29H,3-4,11-17H2,(H,27,31)/t23-/m0/s1
InChIKeyATDJWPKROKDXDL-QHCPKHFHSA-N
MW421.54 g/mol
LogP1.70
Rot. Bonds8

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 118929279) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
PubChem CID118929279
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(CC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H31N3O3/c29-23(16-26-22-14-20-5-1-2-6-21(20)15-22)17-27-25(31)19-9-7-18(8-10-19)13-24(30)28-11-3-4-12-28/h1-2,5-10,22-23,26,29H,3-4,11-17H2,(H,27,31)/t23-/m0/s1
InChIKeyATDJWPKROKDXDL-QHCPKHFHSA-N
XLogP1.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (CID 118929279) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide is O=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(CC(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is ATDJWPKROKDXDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-23(16-26-22-14-20-5-1-2-6-21(20)15-22)17-27-25(31)19-9-7-18(8-10-19)13-24(30)28-11-3-4-12-28/h1-2,5-10,22-23,26,29H,3-4,11-17H2,(H,27,31)/t23-/m0/s1.
What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 421.54 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 118929279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).