[4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C67H74N8O14 — CID 157254328

About [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 157254328) has the molecular formula C67H74N8O14 and a molecular weight of 1215.37 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 157254328
• Molecular Formula: C67H74N8O14
• Molecular Weight: 1215.37 g/mol
• Exact Mass: 1214.53
• IUPAC Name: [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: [C-]#[N+]c1ccc(OC2=CC(=O)N(CCCCCC(=O)N[C@@H](C(=O)C[C@H](C)C(=O)Nc3ccc(COC(=O)N4c5cc(OCCCCCOc6cc7c(cc6C)C(=O)N6C=C(C)C[C@@H]6C=N7)c(OC)cc5C(=O)N5C=C(C)C[C@@H]5[C@H]4O)cc3)C(C)C)C2=O)cc1
• InChI: InChI=1S/C67H74N8O14/c1-39(2)61(71-59(77)15-11-9-12-24-72-60(78)34-58(66(72)83)89-48-22-20-45(68-7)21-23-48)54(76)30-43(6)62(79)70-46-18-16-44(17-19-46)38-88-67(84)75-52-33-57(56(85-8)31-50(52)64(81)74-37-41(4)28-53(74)65(75)82)87-26-14-10-13-25-86-55-32-51-49(29-42(55)5)63(80)73-36-40(3)27-47(73)35-69-51/h16-23,29,31-37,39,43,47,53,61,65,82H,9-15,24-28,30,38H2,1-6,8H3,(H,70,79)(H,71,77)/t43-,47+,53+,61+,65+/m0/s1
• InChIKey: CCISWFOKOVKKEH-MACTVAPXSA-N
• XLogP: 10.18
• TPSA: 256.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.37
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 157254328) is [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is [C-]#[N+]c1ccc(OC2=CC(=O)N(CCCCCC(=O)N[C@@H](C(=O)C[C@H](C)C(=O)Nc3ccc(COC(=O)N4c5cc(OCCCCCOc6cc7c(cc6C)C(=O)N6C=C(C)C[C@@H]6C=N7)c(OC)cc5C(=O)N5C=C(C)C[C@@H]5[C@H]4O)cc3)C(C)C)C2=O)cc1.

What is the InChIKey of [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is CCISWFOKOVKKEH-MACTVAPXSA-N. The full InChI is InChI=1S/C67H74N8O14/c1-39(2)61(71-59(77)15-11-9-12-24-72-60(78)34-58(66(72)83)89-48-22-20-45(68-7)21-23-48)54(76)30-43(6)62(79)70-46-18-16-44(17-19-46)38-88-67(84)75-52-33-57(56(85-8)31-50(52)64(81)74-37-41(4)28-53(74)65(75)82)87-26-14-10-13-25-86-55-32-51-49(29-42(55)5)63(80)73-36-40(3)27-47(73)35-69-51/h16-23,29,31-37,39,43,47,53,61,65,82H,9-15,24-28,30,38H2,1-6,8H3,(H,70,79)(H,71,77)/t43-,47+,53+,61+,65+/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1215.37 g/mol, XLogP of 10.18, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[6-[3-(4-isocyanophenoxy)-2,5-dioxopyrrol-1-yl]hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (6R,6aR)-3-[5-[[(6aR)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 157254328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).