N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

C45H45N11O6 — CID 10440529

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C
InChIInChI=1S/C45H45N11O6/c1-52(2)16-10-15-46-41(58)35-18-27(22-53(35)3)49-43(60)37-19-28(23-55(37)5)50-42(59)36-17-26(21-54(36)4)48-38(57)25-56-24-32(30-12-7-9-14-34(30)56)40-39(44(61)51-45(40)62)31-20-47-33-13-8-6-11-29(31)33/h6-9,11-14,17-24,47H,10,15-16,25H2,1-5H3,(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61,62)
InChIKeyDWVIAXXXIJXIJD-UHFFFAOYSA-N
MW835.93 g/mol
LogP4.53
Rot. Bonds14

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10440529) has the molecular formula C45H45N11O6 and a molecular weight of 835.93 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID10440529
Molecular FormulaC45H45N11O6
Molecular Weight835.93 g/mol
Exact Mass835.36
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C
InChIInChI=1S/C45H45N11O6/c1-52(2)16-10-15-46-41(58)35-18-27(22-53(35)3)49-43(60)37-19-28(23-55(37)5)50-42(59)36-17-26(21-54(36)4)48-38(57)25-56-24-32(30-12-7-9-14-34(30)56)40-39(44(61)51-45(40)62)31-20-47-33-13-8-6-11-29(31)33/h6-9,11-14,17-24,47H,10,15-16,25H2,1-5H3,(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61,62)
InChIKeyDWVIAXXXIJXIJD-UHFFFAOYSA-N
XLogP4.53
TPSA201.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.93
LogP ≤ 54.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 10440529) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is DWVIAXXXIJXIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N11O6/c1-52(2)16-10-15-46-41(58)35-18-27(22-53(35)3)49-43(60)37-19-28(23-55(37)5)50-42(59)36-17-26(21-54(36)4)48-38(57)25-56-24-32(30-12-7-9-14-34(30)56)40-39(44(61)51-45(40)62)31-20-47-33-13-8-6-11-29(31)33/h6-9,11-14,17-24,47H,10,15-16,25H2,1-5H3,(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61,62).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 835.93 g/mol, XLogP of 4.53, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10440529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).