1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide

C32H40N10O4 — CID 11093395

IUPAC1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)cc2)cn1CC1CC1
InChIInChI=1S/C32H40N10O4/c33-27(34)9-11-37-31(45)25-13-23(17-41(25)15-19-1-2-19)39-29(43)21-5-7-22(8-6-21)30(44)40-24-14-26(32(46)38-12-10-28(35)36)42(18-24)16-20-3-4-20/h5-8,13-14,17-20H,1-4,9-12,15-16H2,(H3,33,34)(H3,35,36)(H,37,45)(H,38,46)(H,39,43)(H,40,44)
InChIKeyDKKVXCJJLXVACA-UHFFFAOYSA-N
MW628.74 g/mol
LogP2.73
Rot. Bonds16

About 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide (PubChem CID 11093395) has the molecular formula C32H40N10O4 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
PubChem CID11093395
Molecular FormulaC32H40N10O4
Molecular Weight628.74 g/mol
Exact Mass628.32
IUPAC Name1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)cc2)cn1CC1CC1
InChIInChI=1S/C32H40N10O4/c33-27(34)9-11-37-31(45)25-13-23(17-41(25)15-19-1-2-19)39-29(43)21-5-7-22(8-6-21)30(44)40-24-14-26(32(46)38-12-10-28(35)36)42(18-24)16-20-3-4-20/h5-8,13-14,17-20H,1-4,9-12,15-16H2,(H3,33,34)(H3,35,36)(H,37,45)(H,38,46)(H,39,43)(H,40,44)
InChIKeyDKKVXCJJLXVACA-UHFFFAOYSA-N
XLogP2.73
TPSA226.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 52.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide 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 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide (CID 11093395) is 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2ccc(C(=O)Nc3cc(C(=O)NCC/C(N)=N/[H])n(CC4CC4)c3)cc2)cn1CC1CC1.
What is the InChIKey of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is DKKVXCJJLXVACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O4/c33-27(34)9-11-37-31(45)25-13-23(17-41(25)15-19-1-2-19)39-29(43)21-5-7-22(8-6-21)30(44)40-24-14-26(32(46)38-12-10-28(35)36)42(18-24)16-20-3-4-20/h5-8,13-14,17-20H,1-4,9-12,15-16H2,(H3,33,34)(H3,35,36)(H,37,45)(H,38,46)(H,39,43)(H,40,44).
What are the key properties of 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 628.74 g/mol, XLogP of 2.73, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 11093395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).