(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

C52H74N10O8S2 — CID 155416040

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O
InChIInChI=1S/C52H74N10O8S2/c1-29(53-7)43(63)57-35-23-25-71-37-27-51(3,4)41(61(37)49(35)69)47(67)59-39(31-15-11-9-12-16-31)45(65)55-33-19-21-34(22-20-33)56-46(66)40(32-17-13-10-14-18-32)60-48(68)42-52(5,6)28-38-62(42)50(70)36(24-26-72-38)58-44(64)30(2)54-8/h9-18,29-30,33-42,53-54H,19-28H2,1-8H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,60,68)/t29-,30-,33?,34?,35-,36-,37-,38-,39-,40?,41+,42+/m0/s1
InChIKeyAOEMHVDJMHSMRL-PEUXGHHDSA-N
MW1031.36 g/mol
LogP2.61
Rot. Bonds16

About (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

(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 (PubChem CID 155416040) has the molecular formula C52H74N10O8S2 and a molecular weight of 1031.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155416040
Molecular FormulaC52H74N10O8S2
Molecular Weight1031.36 g/mol
Exact Mass1030.51
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O
InChIInChI=1S/C52H74N10O8S2/c1-29(53-7)43(63)57-35-23-25-71-37-27-51(3,4)41(61(37)49(35)69)47(67)59-39(31-15-11-9-12-16-31)45(65)55-33-19-21-34(22-20-33)56-46(66)40(32-17-13-10-14-18-32)60-48(68)42-52(5,6)28-38-62(42)50(70)36(24-26-72-38)58-44(64)30(2)54-8/h9-18,29-30,33-42,53-54H,19-28H2,1-8H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,60,68)/t29-,30-,33?,34?,35-,36-,37-,38-,39-,40?,41+,42+/m0/s1
InChIKeyAOEMHVDJMHSMRL-PEUXGHHDSA-N
XLogP2.61
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.36
LogP ≤ 52.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O.
What is the InChIKey of (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?
The InChIKey is AOEMHVDJMHSMRL-PEUXGHHDSA-N. The full InChI is InChI=1S/C52H74N10O8S2/c1-29(53-7)43(63)57-35-23-25-71-37-27-51(3,4)41(61(37)49(35)69)47(67)59-39(31-15-11-9-12-16-31)45(65)55-33-19-21-34(22-20-33)56-46(66)40(32-17-13-10-14-18-32)60-48(68)42-52(5,6)28-38-62(42)50(70)36(24-26-72-38)58-44(64)30(2)54-8/h9-18,29-30,33-42,53-54H,19-28H2,1-8H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,60,68)/t29-,30-,33?,34?,35-,36-,37-,38-,39-,40?,41+,42+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1031.36 g/mol, XLogP of 2.61, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155416040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).