[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C63H78N12O14 — CID 155372327

About [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 155372327) has the molecular formula C63H78N12O14 and a molecular weight of 1227.39 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 155372327
• Molecular Formula: C63H78N12O14
• Molecular Weight: 1227.39 g/mol
• Exact Mass: 1226.58
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)nn5)cc4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C63H78N12O14/c1-37(2)57(68-54(76)15-9-7-10-23-71-55(77)20-21-56(71)78)46-35-74(70-69-46)47(14-13-22-65-62(64)83)58(79)67-41-18-16-40(17-19-41)36-89-63(84)75-48-31-53(51(86-6)29-44(48)60(81)73-34-39(4)27-49(73)61(75)82)88-25-12-8-11-24-87-52-30-45-43(28-50(52)85-5)59(80)72-33-38(3)26-42(72)32-66-45/h16-21,28-32,35,37,39,42,47,49,57,61,82H,3,7-15,22-27,33-34,36H2,1-2,4-6H3,(H,67,79)(H,68,76)(H3,64,65,83)/t39?,42-,47-,49-,57-,61-/m0/s1
• InChIKey: LYSJOUKXFUYFKI-MSLIEVKOSA-N
• XLogP: 6.66
• TPSA: 321.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.39
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 155372327) is [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)nn5)cc4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is LYSJOUKXFUYFKI-MSLIEVKOSA-N. The full InChI is InChI=1S/C63H78N12O14/c1-37(2)57(68-54(76)15-9-7-10-23-71-55(77)20-21-56(71)78)46-35-74(70-69-46)47(14-13-22-65-62(64)83)58(79)67-41-18-16-40(17-19-41)36-89-63(84)75-48-31-53(51(86-6)29-44(48)60(81)73-34-39(4)27-49(73)61(75)82)88-25-12-8-11-24-87-52-30-45-43(28-50(52)85-5)59(80)72-33-38(3)26-42(72)32-66-45/h16-21,28-32,35,37,39,42,47,49,57,61,82H,3,7-15,22-27,33-34,36H2,1-2,4-6H3,(H,67,79)(H,68,76)(H3,64,65,83)/t39?,42-,47-,49-,57-,61-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1227.39 g/mol, XLogP of 6.66, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 155372327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).