4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C20H27N9O3 — CID 14039041

IUPAC4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CCC(N)=N3)cn2C)cn1C
InChIInChI=1S/C20H27N9O3/c1-28-10-12(7-14(28)19(31)24-6-5-16(21)22)26-20(32)15-8-11(9-29(15)2)25-18(30)13-3-4-17(23)27-13/h7-10,13H,3-6H2,1-2H3,(H3,21,22)(H2,23,27)(H,24,31)(H,25,30)(H,26,32)
InChIKeyQLVFNFMPVONXSG-UHFFFAOYSA-N
MW441.50 g/mol
LogP0.13
Rot. Bonds8

About 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 14039041) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID14039041
Molecular FormulaC20H27N9O3
Molecular Weight441.50 g/mol
Exact Mass441.22
IUPAC Name4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CCC(N)=N3)cn2C)cn1C
InChIInChI=1S/C20H27N9O3/c1-28-10-12(7-14(28)19(31)24-6-5-16(21)22)26-20(32)15-8-11(9-29(15)2)25-18(30)13-3-4-17(23)27-13/h7-10,13H,3-6H2,1-2H3,(H3,21,22)(H2,23,27)(H,24,31)(H,25,30)(H,26,32)
InChIKeyQLVFNFMPVONXSG-UHFFFAOYSA-N
XLogP0.13
TPSA185.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 50.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 14039041) is 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CCC(N)=N3)cn2C)cn1C.
What is the InChIKey of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is QLVFNFMPVONXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3/c1-28-10-12(7-14(28)19(31)24-6-5-16(21)22)26-20(32)15-8-11(9-29(15)2)25-18(30)13-3-4-17(23)27-13/h7-10,13H,3-6H2,1-2H3,(H3,21,22)(H2,23,27)(H,24,31)(H,25,30)(H,26,32).
What are the key properties of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 14039041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).