(4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C60H78N6O8S2 — CID 157282391

About (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 157282391) has the molecular formula C60H78N6O8S2 and a molecular weight of 1075.45 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-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-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 157282391
• Molecular Formula: C60H78N6O8S2
• Molecular Weight: 1075.45 g/mol
• Exact Mass: 1074.53
• IUPAC Name: (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3ccc4cc(COC[C@@H](NC(=O)[C@H]5N6C(=O)[C@@H](CC(=O)[C@H](C)NC)CCS[C@H]6CC5(C)C)c5ccccc5)ccc4c3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C60H78N6O8S2/c1-9-37(2)54(68)62-46-25-27-76-51-32-60(6,7)53(66(51)58(46)72)56(70)64-48(42-18-14-11-15-19-42)36-74-34-40-21-23-43-28-39(20-22-44(43)29-40)33-73-35-47(41-16-12-10-13-17-41)63-55(69)52-59(4,5)31-50-65(52)57(71)45(24-26-75-50)30-49(67)38(3)61-8/h10-23,28-29,37-38,45-48,50-53,61H,9,24-27,30-36H2,1-8H3,(H,62,68)(H,63,69)(H,64,70)/t37-,38+,45-,46+,47-,48-,50+,51+,52-,53-/m1/s1
• InChIKey: FKXBZQKBJAZAAF-RJECGISQSA-N
• XLogP: 8.48
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.45
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-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-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 157282391) is (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-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-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-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-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3ccc4cc(COC[C@@H](NC(=O)[C@H]5N6C(=O)[C@@H](CC(=O)[C@H](C)NC)CCS[C@H]6CC5(C)C)c5ccccc5)ccc4c3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is FKXBZQKBJAZAAF-RJECGISQSA-N. The full InChI is InChI=1S/C60H78N6O8S2/c1-9-37(2)54(68)62-46-25-27-76-51-32-60(6,7)53(66(51)58(46)72)56(70)64-48(42-18-14-11-15-19-42)36-74-34-40-21-23-43-28-39(20-22-44(43)29-40)33-73-35-47(41-16-12-10-13-17-41)63-55(69)52-59(4,5)31-50-65(52)57(71)45(24-26-75-50)30-49(67)38(3)61-8/h10-23,28-29,37-38,45-48,50-53,61H,9,24-27,30-36H2,1-8H3,(H,62,68)(H,63,69)(H,64,70)/t37-,38+,45-,46+,47-,48-,50+,51+,52-,53-/m1/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1075.45 g/mol, XLogP of 8.48, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S)-2-[[6-[[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]naphthalen-2-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-oxobutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 157282391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).