(4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C44H63N5O6S — CID 167002023

About (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 167002023) has the molecular formula C44H63N5O6S and a molecular weight of 790.08 g/mol. Its IUPAC name is (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 167002023
• Molecular Formula: C44H63N5O6S
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.45
• IUPAC Name: (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CC[C@H](NC)C(=O)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCO[C@@H]3Cc4ccccc4[C@@H]3NC(C)=O)N2C1=O
• InChI: InChI=1S/C44H63N5O6S/c1-6-33(45-5)41(51)47-34-21-24-56-37-27-44(3,4)40(49(37)43(34)53)42(52)48-39-32-20-14-12-18-30(32)26-36(39)55-23-16-10-8-7-9-15-22-54-35-25-29-17-11-13-19-31(29)38(35)46-28(2)50/h11-14,17-20,33-40,45H,6-10,15-16,21-27H2,1-5H3,(H,46,50)(H,47,51)(H,48,52)/t33-,34-,35+,36+,37?,38-,39-,40+/m0/s1
• InChIKey: JJTPFVRPSQITFB-ZPZKMOKPSA-N
• XLogP: 5.52
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 167002023) is (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]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)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC[C@H](NC)C(=O)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCCCCCCCCO[C@@H]3Cc4ccccc4[C@@H]3NC(C)=O)N2C1=O.

What is the InChIKey of (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is JJTPFVRPSQITFB-ZPZKMOKPSA-N. The full InChI is InChI=1S/C44H63N5O6S/c1-6-33(45-5)41(51)47-34-21-24-56-37-27-44(3,4)40(49(37)43(34)53)42(52)48-39-32-20-14-12-18-30(32)26-36(39)55-23-16-10-8-7-9-15-22-54-35-25-29-17-11-13-19-31(29)38(35)46-28(2)50/h11-14,17-20,33-40,45H,6-10,15-16,21-27H2,1-5H3,(H,46,50)(H,47,51)(H,48,52)/t33-,34-,35+,36+,37?,38-,39-,40+/m0/s1.

What are the key properties of (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 790.08 g/mol, XLogP of 5.52, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(1S,2R)-2-[8-[[(1S,2R)-1-acetamido-2,3-dihydro-1H-inden-2-yl]oxy]octoxy]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 167002023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).