(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

C15H24N2O4S2 — CID 57266825

IUPAC(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESCCCCC(S)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C15H24N2O4S2/c1-2-3-4-11(22)13(18)16-9-7-8-23-12-6-5-10(15(20)21)17(12)14(9)19/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/t9-,10-,11?,12-/m0/s1
InChIKeyKLOFMYPWIWDNHR-NTUYEHIUSA-N
MW360.50 g/mol
LogP1.50
Rot. Bonds6

About (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (PubChem CID 57266825) has the molecular formula C15H24N2O4S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
PubChem CID57266825
Molecular FormulaC15H24N2O4S2
Molecular Weight360.50 g/mol
Exact Mass360.12
IUPAC Name(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESCCCCC(S)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C15H24N2O4S2/c1-2-3-4-11(22)13(18)16-9-7-8-23-12-6-5-10(15(20)21)17(12)14(9)19/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/t9-,10-,11?,12-/m0/s1
InChIKeyKLOFMYPWIWDNHR-NTUYEHIUSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The IUPAC name of (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (CID 57266825) is (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.
What is the SMILES notation for (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The canonical SMILES for (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is CCCCC(S)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The InChIKey is KLOFMYPWIWDNHR-NTUYEHIUSA-N. The full InChI is InChI=1S/C15H24N2O4S2/c1-2-3-4-11(22)13(18)16-9-7-8-23-12-6-5-10(15(20)21)17(12)14(9)19/h9-12,22H,2-8H2,1H3,(H,16,18)(H,20,21)/t9-,10-,11?,12-/m0/s1.
What are the key properties of (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
(4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid has a molecular weight of 360.50 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-5-oxo-4-(2-sulfanylhexanoylamino)-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is sourced from PubChem (CID 57266825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).