N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

C47H63N7O11 — CID 166770254

About N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide

N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (PubChem CID 166770254) has the molecular formula C47H63N7O11 and a molecular weight of 902.06 g/mol. Its IUPAC name is N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• PubChem CID: 166770254
• Molecular Formula: C47H63N7O11
• Molecular Weight: 902.06 g/mol
• Exact Mass: 901.46
• IUPAC Name: N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide
• SMILES: C=C1C[C@H]2CN(C(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C47H63N7O11/c1-29(2)44(51-42(55)10-14-62-16-17-63-15-11-48)45(57)50-25-43(56)54-28-33-19-31(4)27-53(33)47(59)35-21-39(61-6)41(23-37(35)54)65-13-9-7-8-12-64-40-22-36-34(20-38(40)60-5)46(58)52-26-30(3)18-32(52)24-49-36/h20-24,29,32-33,44H,3-4,7-19,25-28,48H2,1-2,5-6H3,(H,50,57)(H,51,55)/t32-,33-,44?/m0/s1
• InChIKey: QVKFWMDUVYQELZ-OPFZUSFXSA-N
• XLogP: 3.57
• TPSA: 212.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.06
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The IUPAC name of N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide (CID 166770254) is N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide.

What is the SMILES notation for N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The canonical SMILES for N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is C=C1C[C@H]2CN(C(=O)CNC(=O)C(NC(=O)CCOCCOCCN)C(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

The InChIKey is QVKFWMDUVYQELZ-OPFZUSFXSA-N. The full InChI is InChI=1S/C47H63N7O11/c1-29(2)44(51-42(55)10-14-62-16-17-63-15-11-48)45(57)50-25-43(56)54-28-33-19-31(4)27-53(33)47(59)35-21-39(61-6)41(23-37(35)54)65-13-9-7-8-12-64-40-22-36-34(20-38(40)60-5)46(58)52-26-30(3)18-32(52)24-49-36/h20-24,29,32-33,44H,3-4,7-19,25-28,48H2,1-2,5-6H3,(H,50,57)(H,51,55)/t32-,33-,44?/m0/s1.

What are the key properties of N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide?

N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide has a molecular weight of 902.06 g/mol, XLogP of 3.57, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(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]-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-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 166770254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).