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

C46H58N4O6S2 — CID 155137316

IUPAC(7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCC1(C)C[C@@H]2SCCCC(=O)N2[C@@H]1C(=O)N[C@H](COCc1ccc(COC[C@@H](NC(=O)[C@H]2N3C(=O)CCCS[C@H]3CC2(C)C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C46H58N4O6S2/c1-45(2)25-39-49(37(51)17-11-23-57-39)41(45)43(53)47-35(33-13-7-5-8-14-33)29-55-27-31-19-21-32(22-20-31)28-56-30-36(34-15-9-6-10-16-34)48-44(54)42-46(3,4)26-40-50(42)38(52)18-12-24-58-40/h5-10,13-16,19-22,35-36,39-42H,11-12,17-18,23-30H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,39+,40+,41-,42-/m1/s1
InChIKeyURBBFONQCJMQHQ-HEMKMFBASA-N
MW827.13 g/mol
LogP7.40
Rot. Bonds14

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

(7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155137316) has the molecular formula C46H58N4O6S2 and a molecular weight of 827.13 g/mol. Its IUPAC name is (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

Compound Name(7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
PubChem CID155137316
Molecular FormulaC46H58N4O6S2
Molecular Weight827.13 g/mol
Exact Mass826.38
IUPAC Name(7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCC1(C)C[C@@H]2SCCCC(=O)N2[C@@H]1C(=O)N[C@H](COCc1ccc(COC[C@@H](NC(=O)[C@H]2N3C(=O)CCCS[C@H]3CC2(C)C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C46H58N4O6S2/c1-45(2)25-39-49(37(51)17-11-23-57-39)41(45)43(53)47-35(33-13-7-5-8-14-33)29-55-27-31-19-21-32(22-20-31)28-56-30-36(34-15-9-6-10-16-34)48-44(54)42-46(3,4)26-40-50(42)38(52)18-12-24-58-40/h5-10,13-16,19-22,35-36,39-42H,11-12,17-18,23-30H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,39+,40+,41-,42-/m1/s1
InChIKeyURBBFONQCJMQHQ-HEMKMFBASA-N
XLogP7.40
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.13
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-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 (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155137316) is (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC1(C)C[C@@H]2SCCCC(=O)N2[C@@H]1C(=O)N[C@H](COCc1ccc(COC[C@@H](NC(=O)[C@H]2N3C(=O)CCCS[C@H]3CC2(C)C)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is URBBFONQCJMQHQ-HEMKMFBASA-N. The full InChI is InChI=1S/C46H58N4O6S2/c1-45(2)25-39-49(37(51)17-11-23-57-39)41(45)43(53)47-35(33-13-7-5-8-14-33)29-55-27-31-19-21-32(22-20-31)28-56-30-36(34-15-9-6-10-16-34)48-44(54)42-46(3,4)26-40-50(42)38(52)18-12-24-58-40/h5-10,13-16,19-22,35-36,39-42H,11-12,17-18,23-30H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,39+,40+,41-,42-/m1/s1.
What are the key properties of (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 827.13 g/mol, XLogP of 7.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(7S,9aS)-8,8-dimethyl-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-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155137316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).