(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

C56H78N10O8S2 — CID 155137362

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3c4ccccc4CC[C@H]3C(=O)N3CCN(C(=O)[C@@H]4CCc5ccccc5[C@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O
InChIInChI=1S/C56H78N10O8S2/c1-31(57-7)47(67)59-39-21-27-75-41-29-55(3,4)45(65(41)53(39)73)49(69)61-43-35-15-11-9-13-33(35)17-19-37(43)51(71)63-23-25-64(26-24-63)52(72)38-20-18-34-14-10-12-16-36(34)44(38)62-50(70)46-56(5,6)30-42-66(46)54(74)40(22-28-76-42)60-48(68)32(2)58-8/h9-16,31-32,37-46,57-58H,17-30H2,1-8H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t31-,32-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+/m0/s1
InChIKeyRQZAESDLZRYJEB-BDMDZINXSA-N
MW1083.44 g/mol
LogP2.86
Rot. Bonds12

About (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

(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 (PubChem CID 155137362) has the molecular formula C56H78N10O8S2 and a molecular weight of 1083.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155137362
Molecular FormulaC56H78N10O8S2
Molecular Weight1083.44 g/mol
Exact Mass1082.54
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3c4ccccc4CC[C@H]3C(=O)N3CCN(C(=O)[C@@H]4CCc5ccccc5[C@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O
InChIInChI=1S/C56H78N10O8S2/c1-31(57-7)47(67)59-39-21-27-75-41-29-55(3,4)45(65(41)53(39)73)49(69)61-43-35-15-11-9-13-33(35)17-19-37(43)51(71)63-23-25-64(26-24-63)52(72)38-20-18-34-14-10-12-16-36(34)44(38)62-50(70)46-56(5,6)30-42-66(46)54(74)40(22-28-76-42)60-48(68)32(2)58-8/h9-16,31-32,37-46,57-58H,17-30H2,1-8H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t31-,32-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+/m0/s1
InChIKeyRQZAESDLZRYJEB-BDMDZINXSA-N
XLogP2.86
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.44
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3c4ccccc4CC[C@H]3C(=O)N3CCN(C(=O)[C@@H]4CCc5ccccc5[C@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)CC3)N2C1=O.
What is the InChIKey of (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?
The InChIKey is RQZAESDLZRYJEB-BDMDZINXSA-N. The full InChI is InChI=1S/C56H78N10O8S2/c1-31(57-7)47(67)59-39-21-27-75-41-29-55(3,4)45(65(41)53(39)73)49(69)61-43-35-15-11-9-13-33(35)17-19-37(43)51(71)63-23-25-64(26-24-63)52(72)38-20-18-34-14-10-12-16-36(34)44(38)62-50(70)46-56(5,6)30-42-66(46)54(74)40(22-28-76-42)60-48(68)32(2)58-8/h9-16,31-32,37-46,57-58H,17-30H2,1-8H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t31-,32-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1083.44 g/mol, XLogP of 2.86, 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-[(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 is sourced from PubChem (CID 155137362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).