5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide

C43H49N13O8 — CID 10629595

IUPAC5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)CCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)n4C)n3C)n2C)n1C
InChIInChI=1S/C43H49N13O8/c1-52-27(39(58)46-18-16-33(44)45)8-13-35(52)49-41(60)29-10-15-37(54(29)3)51-42(61)30-11-14-36(55(30)4)50-40(59)28-9-12-34(53(28)2)48-38(57)17-20-64-32-22-26-25(21-31(32)63-5)43(62)56-19-6-7-24(56)23-47-26/h8-15,21-24H,6-7,16-20H2,1-5H3,(H3,44,45)(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61)/t24-/m0/s1
InChIKeyFMQGCSPWUFXXIQ-DEOSSOPVSA-N
MW875.95 g/mol
LogP3.59
Rot. Bonds16

About 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide

5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 10629595) has the molecular formula C43H49N13O8 and a molecular weight of 875.95 g/mol. Its IUPAC name is 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID10629595
Molecular FormulaC43H49N13O8
Molecular Weight875.95 g/mol
Exact Mass875.38
IUPAC Name5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)CCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)n4C)n3C)n2C)n1C
InChIInChI=1S/C43H49N13O8/c1-52-27(39(58)46-18-16-33(44)45)8-13-35(52)49-41(60)29-10-15-37(54(29)3)51-42(61)30-11-14-36(55(30)4)50-40(59)28-9-12-34(53(28)2)48-38(57)17-20-64-32-22-26-25(21-31(32)63-5)43(62)56-19-6-7-24(56)23-47-26/h8-15,21-24H,6-7,16-20H2,1-5H3,(H3,44,45)(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61)/t24-/m0/s1
InChIKeyFMQGCSPWUFXXIQ-DEOSSOPVSA-N
XLogP3.59
TPSA266.22 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.95
LogP ≤ 53.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
CID 10436613
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
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
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
CID 102104962
4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrol-3-yl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2-carboxamide
CID 101263459
4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
CID 158240406
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
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
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
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate
CID 143434572

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide (CID 10629595) is 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)CCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)n4C)n3C)n2C)n1C.
What is the InChIKey of 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is FMQGCSPWUFXXIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C43H49N13O8/c1-52-27(39(58)46-18-16-33(44)45)8-13-35(52)49-41(60)29-10-15-37(54(29)3)51-42(61)30-11-14-36(55(30)4)50-40(59)28-9-12-34(53(28)2)48-38(57)17-20-64-32-22-26-25(21-31(32)63-5)43(62)56-19-6-7-24(56)23-47-26/h8-15,21-24H,6-7,16-20H2,1-5H3,(H3,44,45)(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61)/t24-/m0/s1.
What are the key properties of 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide?
5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 875.95 g/mol, XLogP of 3.59, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10629595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).