(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide

C27H40N4O5S2 — CID 69310605

IUPAC(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide
SMILESCCCCN(C(=O)[C@H](CC(C)C)NC(=O)Cc1cccs1)C1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C27H40N4O5S2/c1-4-5-15-31(27(34)22(17-20(2)3)29-25(33)18-21-10-9-16-37-21)23-11-8-14-30(19-24(23)32)38(35,36)26-12-6-7-13-28-26/h6-7,9-10,12-13,16,20,22-24,32H,4-5,8,11,14-15,17-19H2,1-3H3,(H,29,33)/t22-,23?,24?/m0/s1
InChIKeyCMRZBTXIKVDZLB-BOMBAVFCSA-N
MW564.77 g/mol
LogP3.06
Rot. Bonds12

About (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide

(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide (PubChem CID 69310605) has the molecular formula C27H40N4O5S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide
PubChem CID69310605
Molecular FormulaC27H40N4O5S2
Molecular Weight564.77 g/mol
Exact Mass564.24
IUPAC Name(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide
SMILESCCCCN(C(=O)[C@H](CC(C)C)NC(=O)Cc1cccs1)C1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C27H40N4O5S2/c1-4-5-15-31(27(34)22(17-20(2)3)29-25(33)18-21-10-9-16-37-21)23-11-8-14-30(19-24(23)32)38(35,36)26-12-6-7-13-28-26/h6-7,9-10,12-13,16,20,22-24,32H,4-5,8,11,14-15,17-19H2,1-3H3,(H,29,33)/t22-,23?,24?/m0/s1
InChIKeyCMRZBTXIKVDZLB-BOMBAVFCSA-N
XLogP3.06
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10791044
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 91312639
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
CID 91076458
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
CID 54207192
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
tert-butyl N-[(2S)-1-[(3-hydroxy-5-methyl-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11591391
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244
N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 59045864
(3R)-N-[(1R,2S)-2-hydroxycyclohexyl]-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95875407

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide (CID 69310605) is (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide is CCCCN(C(=O)[C@H](CC(C)C)NC(=O)Cc1cccs1)C1CCCN(S(=O)(=O)c2ccccn2)CC1O.
What is the InChIKey of (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide?
The InChIKey is CMRZBTXIKVDZLB-BOMBAVFCSA-N. The full InChI is InChI=1S/C27H40N4O5S2/c1-4-5-15-31(27(34)22(17-20(2)3)29-25(33)18-21-10-9-16-37-21)23-11-8-14-30(19-24(23)32)38(35,36)26-12-6-7-13-28-26/h6-7,9-10,12-13,16,20,22-24,32H,4-5,8,11,14-15,17-19H2,1-3H3,(H,29,33)/t22-,23?,24?/m0/s1.
What are the key properties of (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide?
(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide has a molecular weight of 564.77 g/mol, XLogP of 3.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide is sourced from PubChem (CID 69310605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).