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

C44H60N8O16 — CID 101263459

IUPAC4-[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
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)N=C[C@H]1CCCN1C2=O
InChIInChI=1S/C44H60N8O16/c1-49(2)10-6-9-45-40(62)27-14-23(19-51(27)43-38(60)36(58)34(56)31(20-53)67-43)48-41(63)28-13-22(18-52(28)44-39(61)37(59)35(57)32(21-54)68-44)47-33(55)8-5-12-66-30-16-26-25(15-29(30)65-3)42(64)50-11-4-7-24(50)17-46-26/h13-19,24,31-32,34-39,43-44,53-54,56-61H,4-12,20-21H2,1-3H3,(H,45,62)(H,47,55)(H,48,63)/t24-,31-,32-,34-,35-,36+,37+,38-,39-,43+,44+/m1/s1
InChIKeyJAHDJDPIMATNDW-YXIMWZPXSA-N
MW957.00 g/mol
LogP-1.71
Rot. Bonds18

About 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

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 (PubChem CID 101263459) has the molecular formula C44H60N8O16 and a molecular weight of 957.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID101263459
Molecular FormulaC44H60N8O16
Molecular Weight957.00 g/mol
Exact Mass956.41
IUPAC Name4-[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
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)N=C[C@H]1CCCN1C2=O
InChIInChI=1S/C44H60N8O16/c1-49(2)10-6-9-45-40(62)27-14-23(19-51(27)43-38(60)36(58)34(56)31(20-53)67-43)48-41(63)28-13-22(18-52(28)44-39(61)37(59)35(57)32(21-54)68-44)47-33(55)8-5-12-66-30-16-26-25(15-29(30)65-3)42(64)50-11-4-7-24(50)17-46-26/h13-19,24,31-32,34-39,43-44,53-54,56-61H,4-12,20-21H2,1-3H3,(H,45,62)(H,47,55)(H,48,63)/t24-,31-,32-,34-,35-,36+,37+,38-,39-,43+,44+/m1/s1
InChIKeyJAHDJDPIMATNDW-YXIMWZPXSA-N
XLogP-1.71
TPSA331.83 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.00
LogP ≤ 5-1.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)N=C[C@H]1CCCN1C2=O.
What is the InChIKey of 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?
The InChIKey is JAHDJDPIMATNDW-YXIMWZPXSA-N. The full InChI is InChI=1S/C44H60N8O16/c1-49(2)10-6-9-45-40(62)27-14-23(19-51(27)43-38(60)36(58)34(56)31(20-53)67-43)48-41(63)28-13-22(18-52(28)44-39(61)37(59)35(57)32(21-54)68-44)47-33(55)8-5-12-66-30-16-26-25(15-29(30)65-3)42(64)50-11-4-7-24(50)17-46-26/h13-19,24,31-32,34-39,43-44,53-54,56-61H,4-12,20-21H2,1-3H3,(H,45,62)(H,47,55)(H,48,63)/t24-,31-,32-,34-,35-,36+,37+,38-,39-,43+,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 957.00 g/mol, XLogP of -1.71, 18 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101263459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).