N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid

C46H52N11O11P — CID 170261313

IUPACN-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid
SMILESCOCCOP(=O)(O)Nc1ccc2c(ccn2C(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCCC[C@H]5C=N6)cn4C)cn3C)cn2C)c1
InChIInChI=1S/C46H52N11O11P/c1-53-25-30(20-36(53)43(59)48-31-21-37(54(2)26-31)46(62)57-15-13-28-19-29(11-12-35(28)57)52-69(63,64)68-18-17-65-4)49-44(60)42-51-40(27-55(42)3)50-41(58)10-8-16-67-39-23-34-33(22-38(39)66-5)45(61)56-14-7-6-9-32(56)24-47-34/h11-13,15,19-27,32H,6-10,14,16-18H2,1-5H3,(H,48,59)(H,49,60)(H,50,58)(H2,52,63,64)/t32-/m0/s1
InChIKeyWJPDFAOSEYZXMJ-YTTGMZPUSA-N
MW965.96 g/mol
LogP5.94
Rot. Bonds18

About N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid

N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid (PubChem CID 170261313) has the molecular formula C46H52N11O11P and a molecular weight of 965.96 g/mol. Its IUPAC name is N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid.

Molecular Properties

Compound NameN-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid
PubChem CID170261313
Molecular FormulaC46H52N11O11P
Molecular Weight965.96 g/mol
Exact Mass965.36
IUPAC NameN-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid
SMILESCOCCOP(=O)(O)Nc1ccc2c(ccn2C(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCCC[C@H]5C=N6)cn4C)cn3C)cn2C)c1
InChIInChI=1S/C46H52N11O11P/c1-53-25-30(20-36(53)43(59)48-31-21-37(54(2)26-31)46(62)57-15-13-28-19-29(11-12-35(28)57)52-69(63,64)68-18-17-65-4)49-44(60)42-51-40(27-55(42)3)50-41(58)10-8-16-67-39-23-34-33(22-38(39)66-5)45(61)56-14-7-6-9-32(56)24-47-34/h11-13,15,19-27,32H,6-10,14,16-18H2,1-5H3,(H,48,59)(H,49,60)(H,50,58)(H2,52,63,64)/t32-/m0/s1
InChIKeyWJPDFAOSEYZXMJ-YTTGMZPUSA-N
XLogP5.94
TPSA255.90 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.96
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid with MolForge

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Related Compounds

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[5-[[5-[5-(tert-butylamino)indole-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 170261739
1-[4-[[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 170259168
1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-methoxypropyl)indole-5-carboxamide
CID 170261820
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
1-[4-[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 145425099
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
1-methyl-4-[4-[(2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-N-[1-methyl-5-[[1-methyl-5-(5-methylsulfanylindole-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
CID 170021039
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
1-[4-[[4-[[4-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 170261220
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 167581818

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid?
The IUPAC name of N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid (CID 170261313) is N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid.
What is the SMILES notation for N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid?
The canonical SMILES for N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid is COCCOP(=O)(O)Nc1ccc2c(ccn2C(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCCC[C@H]5C=N6)cn4C)cn3C)cn2C)c1.
What is the InChIKey of N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid?
The InChIKey is WJPDFAOSEYZXMJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H52N11O11P/c1-53-25-30(20-36(53)43(59)48-31-21-37(54(2)26-31)46(62)57-15-13-28-19-29(11-12-35(28)57)52-69(63,64)68-18-17-65-4)49-44(60)42-51-40(27-55(42)3)50-41(58)10-8-16-67-39-23-34-33(22-38(39)66-5)45(61)56-14-7-6-9-32(56)24-47-34/h11-13,15,19-27,32H,6-10,14,16-18H2,1-5H3,(H,48,59)(H,49,60)(H,50,58)(H2,52,63,64)/t32-/m0/s1.
What are the key properties of N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid?
N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid has a molecular weight of 965.96 g/mol, XLogP of 5.94, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid is sourced from PubChem (CID 170261313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).