[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium

C20H27N2O4S2+ — CID 142806198

IUPAC[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium
SMILESCOC(=O)C1CCC[C@@H]2SCC[C@H]([NH2+]C(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H26N2O4S2/c1-26-20(25)15-8-5-9-17-22(15)19(24)14(10-11-28-17)21-18(23)16(27)12-13-6-3-2-4-7-13/h2-4,6-7,14-17,27H,5,8-12H2,1H3,(H,21,23)/p+1/t14-,15?,16-,17-/m0/s1
InChIKeyGKFVKQDNVHBQKR-VCAIXKDPSA-O
MW423.58 g/mol
LogP1.00
Rot. Bonds5

About [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium

[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium (PubChem CID 142806198) has the molecular formula C20H27N2O4S2+ and a molecular weight of 423.58 g/mol. Its IUPAC name is [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium.

Molecular Properties

Compound Name[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium
PubChem CID142806198
Molecular FormulaC20H27N2O4S2+
Molecular Weight423.58 g/mol
Exact Mass423.14
IUPAC Name[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium
SMILESCOC(=O)C1CCC[C@@H]2SCC[C@H]([NH2+]C(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H26N2O4S2/c1-26-20(25)15-8-5-9-17-22(15)19(24)14(10-11-28-17)21-18(23)16(27)12-13-6-3-2-4-7-13/h2-4,6-7,14-17,27H,5,8-12H2,1H3,(H,21,23)/p+1/t14-,15?,16-,17-/m0/s1
InChIKeyGKFVKQDNVHBQKR-VCAIXKDPSA-O
XLogP1.00
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium with MolForge

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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,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
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
(4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid
CID 158580004
(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-[(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
methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 159284611
(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
methyl 4-[[5-[(3-fluorophenyl)methyl]-6-[(7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)amino]-6-oxo-2-propylhexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 77475195
methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
CID 158159637
(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

Frequently Asked Questions

What is the IUPAC name of [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium?
The IUPAC name of [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium (CID 142806198) is [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium.
What is the SMILES notation for [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium?
The canonical SMILES for [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium is COC(=O)C1CCC[C@@H]2SCC[C@H]([NH2+]C(=O)[C@@H](S)Cc3ccccc3)C(=O)N12.
What is the InChIKey of [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium?
The InChIKey is GKFVKQDNVHBQKR-VCAIXKDPSA-O. The full InChI is InChI=1S/C20H26N2O4S2/c1-26-20(25)15-8-5-9-17-22(15)19(24)14(10-11-28-17)21-18(23)16(27)12-13-6-3-2-4-7-13/h2-4,6-7,14-17,27H,5,8-12H2,1H3,(H,21,23)/p+1/t14-,15?,16-,17-/m0/s1.
What are the key properties of [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium?
[(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium has a molecular weight of 423.58 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-[(2S)-3-phenyl-2-sulfanylpropanoyl]azanium is sourced from PubChem (CID 142806198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).