N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide

C33H41N9O6 — CID 10628449

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H41N9O6/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44)
InChIKeyPHHPACCDDFIKDC-UHFFFAOYSA-N
MW659.75 g/mol
LogP2.12
Rot. Bonds14

About N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 10628449) has the molecular formula C33H41N9O6 and a molecular weight of 659.75 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]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-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID10628449
Molecular FormulaC33H41N9O6
Molecular Weight659.75 g/mol
Exact Mass659.32
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H41N9O6/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44)
InChIKeyPHHPACCDDFIKDC-UHFFFAOYSA-N
XLogP2.12
TPSA183.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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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-[2-(hydroxyamino)-2-oxoethyl]phenyl]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-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 10628449) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]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-[2-(hydroxyamino)-2-oxoethyl]phenyl]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-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cc4cccc(CC(=O)NO)c4)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-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is PHHPACCDDFIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O6/c1-39(2)11-7-10-34-31(45)26-16-24(19-40(26)3)36-33(47)28-17-25(20-42(28)5)37-32(46)27-15-23(18-41(27)4)35-29(43)13-21-8-6-9-22(12-21)14-30(44)38-48/h6,8-9,12,15-20,48H,7,10-11,13-14H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,46)(H,38,44).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 659.75 g/mol, XLogP of 2.12, 14 rotatable bonds, 6 hydrogen bond donors, and 10 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-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10628449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).