(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide

C22H32N4O3 — CID 176500018

IUPAC(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide
SMILESCNc1ccccc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2(CO)CC=CC2)CN(C)C1
InChIInChI=1S/C22H32N4O3/c1-23-19-8-4-3-7-18(19)21(29)24-17-10-9-16(13-26(2)14-17)20(28)25-22(15-27)11-5-6-12-22/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,17+/m1/s1
InChIKeyFRBMJALDYMLWFD-SJORKVTESA-N
MW400.52 g/mol
LogP1.37
Rot. Bonds6

About (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide

(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide (PubChem CID 176500018) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide
PubChem CID176500018
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide
SMILESCNc1ccccc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2(CO)CC=CC2)CN(C)C1
InChIInChI=1S/C22H32N4O3/c1-23-19-8-4-3-7-18(19)21(29)24-17-10-9-16(13-26(2)14-17)20(28)25-22(15-27)11-5-6-12-22/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,17+/m1/s1
InChIKeyFRBMJALDYMLWFD-SJORKVTESA-N
XLogP1.37
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide (CID 176500018) is (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide is CNc1ccccc1C(=O)N[C@H]1CC[C@@H](C(=O)NC2(CO)CC=CC2)CN(C)C1.
What is the InChIKey of (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide?
The InChIKey is FRBMJALDYMLWFD-SJORKVTESA-N. The full InChI is InChI=1S/C22H32N4O3/c1-23-19-8-4-3-7-18(19)21(29)24-17-10-9-16(13-26(2)14-17)20(28)25-22(15-27)11-5-6-12-22/h3-8,16-17,23,27H,9-15H2,1-2H3,(H,24,29)(H,25,28)/t16-,17+/m1/s1.
What are the key properties of (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide?
(3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-1-methyl-6-[[2-(methylamino)benzoyl]amino]azepane-3-carboxamide is sourced from PubChem (CID 176500018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).