N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide

C25H38N6O5S — CID 10347059

IUPACN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H38N6O5S/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1
InChIKeyLUZQGTGRPRJOGH-GIVPXCGWSA-N
MW534.68 g/mol
LogP0.87
Rot. Bonds7

About N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide

N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 10347059) has the molecular formula C25H38N6O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID10347059
Molecular FormulaC25H38N6O5S
Molecular Weight534.68 g/mol
Exact Mass534.26
IUPAC NameN-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C25H38N6O5S/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1
InChIKeyLUZQGTGRPRJOGH-GIVPXCGWSA-N
XLogP0.87
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 10347059) is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)N2CCNCC2)C(=O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is LUZQGTGRPRJOGH-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H38N6O5S/c1-18-9-10-20(22(32)17-31(18)37(35,36)23-8-4-5-11-27-23)28-24(33)21(16-19-6-2-3-7-19)29-25(34)30-14-12-26-13-15-30/h4-5,8,11,18-21,26H,2-3,6-7,9-10,12-17H2,1H3,(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1.
What are the key properties of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide?
N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10347059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).