3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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

C62H78N8O16S — CID 146613747

About 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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 146613747) has the molecular formula C62H78N8O16S and a molecular weight of 1223.41 g/mol. Its IUPAC name is 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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: 146613747
• Molecular Formula: C62H78N8O16S
• Molecular Weight: 1223.41 g/mol
• Exact Mass: 1222.53
• IUPAC Name: 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(S(=O)(=O)O)N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C62H78N8O16S/c1-37(2)83-26-22-55(71)65-47(29-40-15-9-7-10-16-40)57(73)66-45(17-11-12-23-63)56(72)64-42-20-18-41(19-21-42)36-86-62(77)70-48-33-54(52(82-6)31-44(48)60(75)69-35-39(4)28-50(69)61(70)76)85-25-14-8-13-24-84-53-32-46-43(30-51(53)81-5)59(74)68-34-38(3)27-49(68)58(67-46)87(78,79)80/h7,9-10,15-16,18-21,30-33,37,45,47,49-50,58,61,67,76H,3-4,8,11-14,17,22-29,34-36,63H2,1-2,5-6H3,(H,64,72)(H,65,71)(H,66,73)(H,78,79,80)
• InChIKey: GTWMWKZGNSPHOH-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 316.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.41
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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 146613747) is 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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)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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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 GTWMWKZGNSPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78N8O16S/c1-37(2)83-26-22-55(71)65-47(29-40-15-9-7-10-16-40)57(73)66-45(17-11-12-23-63)56(72)64-42-20-18-41(19-21-42)36-86-62(77)70-48-33-54(52(82-6)31-44(48)60(75)69-35-39(4)28-50(69)61(70)76)85-25-14-8-13-24-84-53-32-46-43(30-51(53)81-5)59(74)68-34-38(3)27-49(68)58(67-46)87(78,79)80/h7,9-10,15-16,18-21,30-33,37,45,47,49-50,58,61,67,76H,3-4,8,11-14,17,22-29,34-36,63H2,1-2,5-6H3,(H,64,72)(H,65,71)(H,66,73)(H,78,79,80).

What are the key properties of 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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 1223.41 g/mol, XLogP of 6.08, 28 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[[4-[[6-amino-2-[[3-phenyl-2-(3-propan-2-yloxypropanoylamino)propanoyl]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 146613747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).