4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide

C32H48N10O2 — CID 10145491

IUPAC4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNc1cc(C(=O)Nc2ccc(NC(=O)c3cc(NCC/C(N)=N/[H])cn3CCC(C)C)cc2)n(CCC(C)C)c1
InChIInChI=1S/C32H48N10O2/c1-21(2)11-15-41-19-25(37-13-9-29(33)34)17-27(41)31(43)39-23-5-7-24(8-6-23)40-32(44)28-18-26(38-14-10-30(35)36)20-42(28)16-12-22(3)4/h5-8,17-22,37-38H,9-16H2,1-4H3,(H3,33,34)(H3,35,36)(H,39,43)(H,40,44)
InChIKeyMBUSRXSUACKFSS-UHFFFAOYSA-N
MW604.80 g/mol
LogP5.36
Rot. Bonds18

About 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide

4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide (PubChem CID 10145491) has the molecular formula C32H48N10O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide
PubChem CID10145491
Molecular FormulaC32H48N10O2
Molecular Weight604.80 g/mol
Exact Mass604.40
IUPAC Name4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCNc1cc(C(=O)Nc2ccc(NC(=O)c3cc(NCC/C(N)=N/[H])cn3CCC(C)C)cc2)n(CCC(C)C)c1
InChIInChI=1S/C32H48N10O2/c1-21(2)11-15-41-19-25(37-13-9-29(33)34)17-27(41)31(43)39-23-5-7-24(8-6-23)40-32(44)28-18-26(38-14-10-30(35)36)20-42(28)16-12-22(3)4/h5-8,17-22,37-38H,9-16H2,1-4H3,(H3,33,34)(H3,35,36)(H,39,43)(H,40,44)
InChIKeyMBUSRXSUACKFSS-UHFFFAOYSA-N
XLogP5.36
TPSA191.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide (CID 10145491) is 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide is [H]/N=C(\N)CCNc1cc(C(=O)Nc2ccc(NC(=O)c3cc(NCC/C(N)=N/[H])cn3CCC(C)C)cc2)n(CCC(C)C)c1.
What is the InChIKey of 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide?
The InChIKey is MBUSRXSUACKFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N10O2/c1-21(2)11-15-41-19-25(37-13-9-29(33)34)17-27(41)31(43)39-23-5-7-24(8-6-23)40-32(44)28-18-26(38-14-10-30(35)36)20-42(28)16-12-22(3)4/h5-8,17-22,37-38H,9-16H2,1-4H3,(H3,33,34)(H3,35,36)(H,39,43)(H,40,44).
What are the key properties of 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide?
4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide has a molecular weight of 604.80 g/mol, XLogP of 5.36, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-3-iminopropyl)amino]-N-[4-[[4-[(3-amino-3-iminopropyl)amino]-1-(3-methylbutyl)pyrrole-2-carbonyl]amino]phenyl]-1-(3-methylbutyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10145491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).