3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

C75H96N10O20S — CID 146181374

About 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 146181374) has the molecular formula C75H96N10O20S and a molecular weight of 1489.71 g/mol. Its IUPAC name is 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
• PubChem CID: 146181374
• Molecular Formula: C75H96N10O20S
• Molecular Weight: 1489.71 g/mol
• Exact Mass: 1488.65
• IUPAC Name: 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
• SMILES: C=C1CC2C(O)N(C(=O)OCc3ccc(NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)CCOC(C)(C)COC(C)(C)CCNC(=O)CCN4C(=O)C=CC4=O)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(S(=O)(=O)O)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C75H96N10O20S/c1-46-35-57-69(106(96,97)98)81-54-40-61(59(99-7)38-51(54)70(92)83(57)42-46)101-32-15-10-16-33-102-62-41-56-52(39-60(62)100-8)71(93)84-43-47(2)36-58(84)72(94)85(56)73(95)103-44-49-20-22-50(23-21-49)78-67(90)53(19-13-14-29-76)80-68(91)55(37-48-17-11-9-12-18-48)79-64(87)27-34-104-75(5,6)45-105-74(3,4)28-30-77-63(86)26-31-82-65(88)24-25-66(82)89/h9,11-12,17-18,20-25,38-41,53,55,57-58,69,72,81,94H,1-2,10,13-16,19,26-37,42-45,76H2,3-8H3,(H,77,86)(H,78,90)(H,79,87)(H,80,91)(H,96,97,98)
• InChIKey: JWQZGCBGNWDMRK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 391.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The IUPAC name of 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 146181374) is 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

What is the SMILES notation for 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The canonical SMILES for 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is C=C1CC2C(O)N(C(=O)OCc3ccc(NC(=O)C(CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)CCOC(C)(C)COC(C)(C)CCNC(=O)CCN4C(=O)C=CC4=O)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(S(=O)(=O)O)N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The InChIKey is JWQZGCBGNWDMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H96N10O20S/c1-46-35-57-69(106(96,97)98)81-54-40-61(59(99-7)38-51(54)70(92)83(57)42-46)101-32-15-10-16-33-102-62-41-56-52(39-60(62)100-8)71(93)84-43-47(2)36-58(84)72(94)85(56)73(95)103-44-49-20-22-50(23-21-49)78-67(90)53(19-13-14-29-76)80-68(91)55(37-48-17-11-9-12-18-48)79-64(87)27-34-104-75(5,6)45-105-74(3,4)28-30-77-63(86)26-31-82-65(88)24-25-66(82)89/h9,11-12,17-18,20-25,38-41,53,55,57-58,69,72,81,94H,1-2,10,13-16,19,26-37,42-45,76H2,3-8H3,(H,77,86)(H,78,90)(H,79,87)(H,80,91)(H,96,97,98).

What are the key properties of 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 1489.71 g/mol, XLogP of 6.07, 37 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[[4-[[6-amino-2-[[2-[3-[1-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 146181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).