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

C18H22N2O4S2 — CID 56627692

IUPAC(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIInChI=1S/C18H22N2O4S2/c21-16(14(25)10-11-4-2-1-3-5-11)19-12-8-9-26-15-7-6-13(18(23)24)20(15)17(12)22/h1-5,12-15,25H,6-10H2,(H,19,21)(H,23,24)/t12-,13-,14?,15-/m0/s1
InChIKeyNXSFASPBRGQMMG-NZATWWQASA-N
MW394.52 g/mol
LogP1.55
Rot. Bonds5

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

(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (PubChem CID 56627692) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-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-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
PubChem CID56627692
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1
InChIInChI=1S/C18H22N2O4S2/c21-16(14(25)10-11-4-2-1-3-5-11)19-12-8-9-26-15-7-6-13(18(23)24)20(15)17(12)22/h1-5,12-15,25H,6-10H2,(H,19,21)(H,23,24)/t12-,13-,14?,15-/m0/s1
InChIKeyNXSFASPBRGQMMG-NZATWWQASA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S,9aS)-4-oxo-3-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,6,7,8,9,9a-hexahydro-2H-pyrido[2,1-b][1,3]thiazine-6-carboxylic acid
CID 56607323
(2S)-N-[(4S,7R,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide
CID 59083005
(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 22871575
(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
CID 157311329
(2S)-N-[(4S,10aS)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-3-phenyl-2-sulfanylpropanamide;carbon dioxide
CID 157173620
(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
(4S,7S,10aS)-4-[[(2S)-2-methylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
CID 6426747
(2R,5R)-N-[(4R,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-N'-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706244
(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide
CID 88931833
N-(1-methyl-2,6-dioxopiperidin-3-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031624
(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
CID 86706247
methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 121353437

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-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-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (CID 56627692) is (4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-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-[(3-phenyl-2-sulfanylpropanoyl)amino]-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-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is O=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1ccccc1.
What is the InChIKey of (4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The InChIKey is NXSFASPBRGQMMG-NZATWWQASA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-16(14(25)10-11-4-2-1-3-5-11)19-12-8-9-26-15-7-6-13(18(23)24)20(15)17(12)22/h1-5,12-15,25H,6-10H2,(H,19,21)(H,23,24)/t12-,13-,14?,15-/m0/s1.
What are the key properties of (4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
(4S,7S,9aS)-5-oxo-4-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 1.55, 5 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-[(3-phenyl-2-sulfanylpropanoyl)amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is sourced from PubChem (CID 56627692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).