(3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C62H82N8O14 — CID 155276911

About (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 155276911) has the molecular formula C62H82N8O14 and a molecular weight of 1163.38 g/mol. Its IUPAC name is (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 155276911
• Molecular Formula: C62H82N8O14
• Molecular Weight: 1163.38 g/mol
• Exact Mass: 1162.60
• IUPAC Name: (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(COC(=O)N2C(=O)C=C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]5[C@@H]4CC[C@@H]23)cc1
• InChI: InChI=1S/C62H82N8O14/c1-35(2)53(67-57(81)45(32-37-15-19-40(71)20-16-37)65-48(72)12-10-9-11-31-69-49(73)25-26-50(69)74)58(82)63-36(3)54(78)66-46(33-52(76)77)56(80)64-39-17-13-38(14-18-39)34-84-59(83)70-47-24-21-41-42-22-23-44(55(79)68-60(4,5)6)61(42,7)29-27-43(41)62(47,8)30-28-51(70)75/h13-20,25-26,28,30,35-36,41-47,53,71H,9-12,21-24,27,29,31-34H2,1-8H3,(H,63,82)(H,64,80)(H,65,72)(H,66,78)(H,67,81)(H,68,79)(H,76,77)/t36-,41-,42-,43-,44+,45-,46-,47+,53-,61-,62+/m0/s1
• InChIKey: NWKMLDQIIVLLGB-BUYGOTANSA-N
• XLogP: 5.33
• TPSA: 316.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.38
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 155276911) is (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(COC(=O)N2C(=O)C=C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]5[C@@H]4CC[C@@H]23)cc1.

What is the InChIKey of (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NWKMLDQIIVLLGB-BUYGOTANSA-N. The full InChI is InChI=1S/C62H82N8O14/c1-35(2)53(67-57(81)45(32-37-15-19-40(71)20-16-37)65-48(72)12-10-9-11-31-69-49(73)25-26-50(69)74)58(82)63-36(3)54(78)66-46(33-52(76)77)56(80)64-39-17-13-38(14-18-39)34-84-59(83)70-47-24-21-41-42-22-23-44(55(79)68-60(4,5)6)61(42,7)29-27-43(41)62(47,8)30-28-51(70)75/h13-20,25-26,28,30,35-36,41-47,53,71H,9-12,21-24,27,29,31-34H2,1-8H3,(H,63,82)(H,64,80)(H,65,72)(H,66,78)(H,67,81)(H,68,79)(H,76,77)/t36-,41-,42-,43-,44+,45-,46-,47+,53-,61-,62+/m0/s1.

What are the key properties of (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1163.38 g/mol, XLogP of 5.33, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(tert-butylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carbonyl]oxymethyl]anilino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155276911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).