(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide

C15H26N4O4S2 — CID 69313114

IUPAC(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2nccs2)CC1O
InChIInChI=1S/C15H26N4O4S2/c1-10(2)8-11(16)14(21)18-12-4-3-6-19(9-13(12)20)25(22,23)15-17-5-7-24-15/h5,7,10-13,20H,3-4,6,8-9,16H2,1-2H3,(H,18,21)/t11-,12?,13?/m0/s1
InChIKeyGQIKEIGRVBIDCD-HIFPTAJRSA-N
MW390.53 g/mol
LogP0.15
Rot. Bonds6

About (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide

(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide (PubChem CID 69313114) has the molecular formula C15H26N4O4S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide
PubChem CID69313114
Molecular FormulaC15H26N4O4S2
Molecular Weight390.53 g/mol
Exact Mass390.14
IUPAC Name(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2nccs2)CC1O
InChIInChI=1S/C15H26N4O4S2/c1-10(2)8-11(16)14(21)18-12-4-3-6-19(9-13(12)20)25(22,23)15-17-5-7-24-15/h5,7,10-13,20H,3-4,6,8-9,16H2,1-2H3,(H,18,21)/t11-,12?,13?/m0/s1
InChIKeyGQIKEIGRVBIDCD-HIFPTAJRSA-N
XLogP0.15
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide (CID 69313114) is (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NC1CCCN(S(=O)(=O)c2nccs2)CC1O.
What is the InChIKey of (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide?
The InChIKey is GQIKEIGRVBIDCD-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H26N4O4S2/c1-10(2)8-11(16)14(21)18-12-4-3-6-19(9-13(12)20)25(22,23)15-17-5-7-24-15/h5,7,10-13,20H,3-4,6,8-9,16H2,1-2H3,(H,18,21)/t11-,12?,13?/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide?
(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide has a molecular weight of 390.53 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide is sourced from PubChem (CID 69313114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).