(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C26H38N4O3S — CID 166818267

IUPAC(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCSC2CC(C)(C)C(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H38N4O3S/c1-5-18(27-4)23(31)29-20-13-14-34-21-15-26(2,3)22(30(21)25(20)33)24(32)28-19-12-8-10-16-9-6-7-11-17(16)19/h6-7,9,11,18-22,27H,5,8,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,19?,20-,21?,22?/m0/s1
InChIKeyUYUCBPYCOZXHQV-QYVBSIAMSA-N
MW486.68 g/mol
LogP2.75
Rot. Bonds6

About (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 166818267) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID166818267
Molecular FormulaC26H38N4O3S
Molecular Weight486.68 g/mol
Exact Mass486.27
IUPAC Name(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCSC2CC(C)(C)C(C(=O)NC3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C26H38N4O3S/c1-5-18(27-4)23(31)29-20-13-14-34-21-15-26(2,3)22(30(21)25(20)33)24(32)28-19-12-8-10-16-9-6-7-11-17(16)19/h6-7,9,11,18-22,27H,5,8,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,19?,20-,21?,22?/m0/s1
InChIKeyUYUCBPYCOZXHQV-QYVBSIAMSA-N
XLogP2.75
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide with MolForge

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Related Compounds

(4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 167002023
(4S,7S,9aS)-N-[(1S,2R)-2-[4-[(1S,2R)-1-[[(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]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-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 155137362
(4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-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 146596905
(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,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]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-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 155137766
(4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-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 170661301
(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 146596808
(4S,7S,9aS)-N-[(2R)-2-[[4-[[(1S,2R)-1-[[(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]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 174164117
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
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CID 59415599
(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
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(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
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(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
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Frequently Asked Questions

What is the IUPAC name of (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 166818267) is (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC[C@H](NC)C(=O)N[C@H]1CCSC2CC(C)(C)C(C(=O)NC3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is UYUCBPYCOZXHQV-QYVBSIAMSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-5-18(27-4)23(31)29-20-13-14-34-21-15-26(2,3)22(30(21)25(20)33)24(32)28-19-12-8-10-16-9-6-7-11-17(16)19/h6-7,9,11,18-22,27H,5,8,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,19?,20-,21?,22?/m0/s1.
What are the key properties of (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 166818267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).