N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

C61H86N14O17 — CID 146421459

About N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 146421459) has the molecular formula C61H86N14O17 and a molecular weight of 1287.44 g/mol. Its IUPAC name is N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 146421459
• Molecular Formula: C61H86N14O17
• Molecular Weight: 1287.44 g/mol
• Exact Mass: 1286.63
• IUPAC Name: N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: C=C1C[C@H]2CN(C(=O)CNC(=O)C(NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)CNC(=O)C(NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C61H86N14O17/c1-37(2)55(68-51(76)12-18-87-22-24-89-20-14-66-70-62)57(80)64-32-53(78)73-36-41-26-39(5)34-72(41)59(82)42-28-47(85-7)49(30-44(42)73)91-16-10-9-11-17-92-50-31-45-43(29-48(50)86-8)60(83)74-35-40(6)27-46(74)61(84)75(45)54(79)33-65-58(81)56(38(3)4)69-52(77)13-19-88-23-25-90-21-15-67-71-63/h28-31,37-38,41,46,55-56,61,84H,5-6,9-27,32-36H2,1-4,7-8H3,(H,64,80)(H,65,81)(H,68,76)(H,69,77)/t41-,46-,55?,56?,61-/m0/s1
• InChIKey: JHUDNBBUMFZTCZ-HRGICHSSSA-N
• XLogP: 3.87
• TPSA: 389.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.44
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (CID 146421459) is N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is C=C1C[C@H]2CN(C(=O)CNC(=O)C(NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)CNC(=O)C(NC(=O)CCOCCOCCN=[N+]=[N-])C(C)C)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is JHUDNBBUMFZTCZ-HRGICHSSSA-N. The full InChI is InChI=1S/C61H86N14O17/c1-37(2)55(68-51(76)12-18-87-22-24-89-20-14-66-70-62)57(80)64-32-53(78)73-36-41-26-39(5)34-72(41)59(82)42-28-47(85-7)49(30-44(42)73)91-16-10-9-11-17-92-50-31-45-43(29-48(50)86-8)60(83)74-35-40(6)27-46(74)61(84)75(45)54(79)33-65-58(81)56(38(3)4)69-52(77)13-19-88-23-25-90-21-15-67-71-63/h28-31,37-38,41,46,55-56,61,84H,5-6,9-27,32-36H2,1-4,7-8H3,(H,64,80)(H,65,81)(H,68,76)(H,69,77)/t41-,46-,55?,56?,61-/m0/s1.

What are the key properties of N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 1287.44 g/mol, XLogP of 3.87, 38 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6aS)-3-[5-[[(6S,6aS)-5-[2-[[2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]-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-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]-2-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 146421459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).