(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C54H74N10O6S4 — CID 155416046

IUPAC(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3C(=O)N3CCN(C(=O)[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O
InChIInChI=1S/C54H74N10O6S4/c1-29(55-7)47(71)57-37-17-23-73-39-27-53(3,4)43(63(39)51(37)69)45(65)59-41-33-15-11-9-13-31(33)25-35(41)49(67)61-19-21-62(22-20-61)50(68)36-26-32-14-10-12-16-34(32)42(36)60-46(66)44-54(5,6)28-40-64(44)52(70)38(18-24-74-40)58-48(72)30(2)56-8/h9-16,29-30,35-44,55-56H,17-28H2,1-8H3,(H,57,71)(H,58,72)(H,59,65)(H,60,66)/t29-,30-,35+,36+,37-,38-,39-,40-,41-,42?,43+,44+/m0/s1
InChIKeyLMQTWVNCVJFFLX-NVVJDQEGSA-N
MW1087.52 g/mol
LogP3.68
Rot. Bonds12

About (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155416046) has the molecular formula C54H74N10O6S4 and a molecular weight of 1087.52 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID155416046
Molecular FormulaC54H74N10O6S4
Molecular Weight1087.52 g/mol
Exact Mass1086.47
IUPAC Name(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3C(=O)N3CCN(C(=O)[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O
InChIInChI=1S/C54H74N10O6S4/c1-29(55-7)47(71)57-37-17-23-73-39-27-53(3,4)43(63(39)51(37)69)45(65)59-41-33-15-11-9-13-31(33)25-35(41)49(67)61-19-21-62(22-20-61)50(68)36-26-32-14-10-12-16-34(32)42(36)60-46(66)44-54(5,6)28-40-64(44)52(70)38(18-24-74-40)58-48(72)30(2)56-8/h9-16,29-30,35-44,55-56H,17-28H2,1-8H3,(H,57,71)(H,58,72)(H,59,65)(H,60,66)/t29-,30-,35+,36+,37-,38-,39-,40-,41-,42?,43+,44+/m0/s1
InChIKeyLMQTWVNCVJFFLX-NVVJDQEGSA-N
XLogP3.68
TPSA187.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.52
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155416046) is (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC3c4ccccc4C[C@H]3C(=O)N3CCN(C(=O)[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O.
What is the InChIKey of (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is LMQTWVNCVJFFLX-NVVJDQEGSA-N. The full InChI is InChI=1S/C54H74N10O6S4/c1-29(55-7)47(71)57-37-17-23-73-39-27-53(3,4)43(63(39)51(37)69)45(65)59-41-33-15-11-9-13-31(33)25-35(41)49(67)61-19-21-62(22-20-61)50(68)36-26-32-14-10-12-16-34(32)42(36)60-46(66)44-54(5,6)28-40-64(44)52(70)38(18-24-74-40)58-48(72)30(2)56-8/h9-16,29-30,35-44,55-56H,17-28H2,1-8H3,(H,57,71)(H,58,72)(H,59,65)(H,60,66)/t29-,30-,35+,36+,37-,38-,39-,40-,41-,42?,43+,44+/m0/s1.
What are the key properties of (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1087.52 g/mol, XLogP of 3.68, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-N-[(2R)-2-[4-[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-indene-2-carbonyl]piperazine-1-carbonyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155416046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).