1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide

C56H75N13O8 — CID 87300773

IUPAC1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
SMILESCC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1
InChIInChI=1S/C56H75N13O8/c1-36(2)11-17-67-32-39(28-47(67)55(74)61-40-29-45(63(5)33-40)53(72)59-13-7-15-65-19-23-76-24-20-65)49-43-27-38(51(57)70)9-10-44(43)69(50(49)52(58)71)42-31-48(68(35-42)18-12-37(3)4)56(75)62-41-30-46(64(6)34-41)54(73)60-14-8-16-66-21-25-77-26-22-66/h9-10,27-37H,7-8,11-26H2,1-6H3,(H2,57,70)(H2,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)
InChIKeyRTMOTXCJYAYWOT-UHFFFAOYSA-N
MW1058.30 g/mol
LogP5.28
Rot. Bonds24

About 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide

1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide (PubChem CID 87300773) has the molecular formula C56H75N13O8 and a molecular weight of 1058.30 g/mol. Its IUPAC name is 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide.

Molecular Properties

Compound Name1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
PubChem CID87300773
Molecular FormulaC56H75N13O8
Molecular Weight1058.30 g/mol
Exact Mass1057.59
IUPAC Name1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
SMILESCC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1
InChIInChI=1S/C56H75N13O8/c1-36(2)11-17-67-32-39(28-47(67)55(74)61-40-29-45(63(5)33-40)53(72)59-13-7-15-65-19-23-76-24-20-65)49-43-27-38(51(57)70)9-10-44(43)69(50(49)52(58)71)42-31-48(68(35-42)18-12-37(3)4)56(75)62-41-30-46(64(6)34-41)54(73)60-14-8-16-66-21-25-77-26-22-66/h9-10,27-37H,7-8,11-26H2,1-6H3,(H2,57,70)(H2,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75)
InChIKeyRTMOTXCJYAYWOT-UHFFFAOYSA-N
XLogP5.28
TPSA252.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.30
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The IUPAC name of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide (CID 87300773) is 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide.
What is the SMILES notation for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The canonical SMILES for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide is CC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCOCC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1.
What is the InChIKey of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The InChIKey is RTMOTXCJYAYWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H75N13O8/c1-36(2)11-17-67-32-39(28-47(67)55(74)61-40-29-45(63(5)33-40)53(72)59-13-7-15-65-19-23-76-24-20-65)49-43-27-38(51(57)70)9-10-44(43)69(50(49)52(58)71)42-31-48(68(35-42)18-12-37(3)4)56(75)62-41-30-46(64(6)34-41)54(73)60-14-8-16-66-21-25-77-26-22-66/h9-10,27-37H,7-8,11-26H2,1-6H3,(H2,57,70)(H2,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,75).
What are the key properties of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide has a molecular weight of 1058.30 g/mol, XLogP of 5.28, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide is sourced from PubChem (CID 87300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).