(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C25H32N4O4S — CID 175363263

IUPAC(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)CC)CCS[C@H]2CC1(C)C)c1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-5-13-26-22(31)20(16-10-8-7-9-11-16)28-23(32)21-25(3,4)15-19-29(21)24(33)17(12-14-34-19)27-18(30)6-2/h1,7-11,17,19-21H,6,12-15H2,2-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,19-,20-,21+/m0/s1
InChIKeyBOHIIENULNWBEP-ZIBCJSCZSA-N
MW484.62 g/mol
LogP1.58
Rot. Bonds7

About (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 175363263) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID175363263
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESC#CCNC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)CC)CCS[C@H]2CC1(C)C)c1ccccc1
InChIInChI=1S/C25H32N4O4S/c1-5-13-26-22(31)20(16-10-8-7-9-11-16)28-23(32)21-25(3,4)15-19-29(21)24(33)17(12-14-34-19)27-18(30)6-2/h1,7-11,17,19-21H,6,12-15H2,2-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,19-,20-,21+/m0/s1
InChIKeyBOHIIENULNWBEP-ZIBCJSCZSA-N
XLogP1.58
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide with MolForge

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Related Compounds

[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 146597253
(4S,7S,9aS)-N-[(1S)-2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155416040
(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155137672
(4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155468553
(4S,7S,9aS)-N-[2-[4-[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146597243
[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 146596791
(4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
CID 157175970
(4S,7S,9aS)-N-[2-[10-[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]decoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146597124
(4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
CID 165034212
(4S,7S,9aS)-N-[2-[[4-[[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
CID 146596897
(4S,7S,9aS)-N-[2-[4-[2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;dihydrochloride
CID 146597292
(4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155416058

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 175363263) is (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is C#CCNC(=O)[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)CC)CCS[C@H]2CC1(C)C)c1ccccc1.
What is the InChIKey of (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is BOHIIENULNWBEP-ZIBCJSCZSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-5-13-26-22(31)20(16-10-8-7-9-11-16)28-23(32)21-25(3,4)15-19-29(21)24(33)17(12-14-34-19)27-18(30)6-2/h1,7-11,17,19-21H,6,12-15H2,2-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,19-,20-,21+/m0/s1.
What are the key properties of (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 484.62 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-8,8-dimethyl-5-oxo-N-[(1S)-2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]-4-(propanoylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 175363263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).