N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid

C47H51N10O10P — CID 167603730

About N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid

N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid (PubChem CID 167603730) has the molecular formula C47H51N10O10P and a molecular weight of 946.96 g/mol. Its IUPAC name is N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid
• PubChem CID: 167603730
• Molecular Formula: C47H51N10O10P
• Molecular Weight: 946.96 g/mol
• Exact Mass: 946.35
• IUPAC Name: N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8ccc(NP(=O)(O)OCCOC)cc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C47H51N10O10P/c1-28-16-34-23-48-36-22-41(29(2)17-35(36)46(61)57(34)24-28)66-13-7-8-43(59)50-42-27-55(5)44(51-42)40(58)19-30-18-38(53(3)25-30)45(60)49-33-21-39(54(4)26-33)47(62)56-12-11-31-9-10-32(20-37(31)56)52-68(63,64)67-15-14-65-6/h9-12,17-18,20-23,25-27,34H,1,7-8,13-16,19,24H2,2-6H3,(H,49,60)(H,50,59)(H2,52,63,64)/t34-/m0/s1
• InChIKey: KCEHKFOEKMBSBK-UMSFTDKQSA-N
• XLogP: 6.19
• TPSA: 234.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.96
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid?

The IUPAC name of N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid (CID 167603730) is N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid.

What is the SMILES notation for N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid?

The canonical SMILES for N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8ccc(NP(=O)(O)OCCOC)cc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid?

The InChIKey is KCEHKFOEKMBSBK-UMSFTDKQSA-N. The full InChI is InChI=1S/C47H51N10O10P/c1-28-16-34-23-48-36-22-41(29(2)17-35(36)46(61)57(34)24-28)66-13-7-8-43(59)50-42-27-55(5)44(51-42)40(58)19-30-18-38(53(3)25-30)45(60)49-33-21-39(54(4)26-33)47(62)56-12-11-31-9-10-32(20-37(31)56)52-68(63,64)67-15-14-65-6/h9-12,17-18,20-23,25-27,34H,1,7-8,13-16,19,24H2,2-6H3,(H,49,60)(H,50,59)(H2,52,63,64)/t34-/m0/s1.

What are the key properties of N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid?

N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid has a molecular weight of 946.96 g/mol, XLogP of 6.19, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-6-yl]-(2-methoxyethoxy)phosphonamidic acid is sourced from PubChem (CID 167603730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).