3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid

C41H48N10O6 — CID 58877404

IUPAC3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(CCCC(=O)NCc3ccc(CC4(NC(=O)CCCn5cnc(C(Cc6ccc(N)nc6)C(=O)O)c5)CC4)cc3)cn2)cn1
InChIInChI=1S/C41H48N10O6/c42-35-11-9-29(21-44-35)17-31(39(54)55)33-23-50(25-47-33)15-1-3-37(52)46-20-28-7-5-27(6-8-28)19-41(13-14-41)49-38(53)4-2-16-51-24-34(48-26-51)32(40(56)57)18-30-10-12-36(43)45-22-30/h5-12,21-26,31-32H,1-4,13-20H2,(H2,42,44)(H2,43,45)(H,46,52)(H,49,53)(H,54,55)(H,56,57)
InChIKeyPEOKMEPLLQNFEL-UHFFFAOYSA-N
MW776.90 g/mol
LogP3.62
Rot. Bonds21

About 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid

3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid (PubChem CID 58877404) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid
PubChem CID58877404
Molecular FormulaC41H48N10O6
Molecular Weight776.90 g/mol
Exact Mass776.38
IUPAC Name3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(CCCC(=O)NCc3ccc(CC4(NC(=O)CCCn5cnc(C(Cc6ccc(N)nc6)C(=O)O)c5)CC4)cc3)cn2)cn1
InChIInChI=1S/C41H48N10O6/c42-35-11-9-29(21-44-35)17-31(39(54)55)33-23-50(25-47-33)15-1-3-37(52)46-20-28-7-5-27(6-8-28)19-41(13-14-41)49-38(53)4-2-16-51-24-34(48-26-51)32(40(56)57)18-30-10-12-36(43)45-22-30/h5-12,21-26,31-32H,1-4,13-20H2,(H2,42,44)(H2,43,45)(H,46,52)(H,49,53)(H,54,55)(H,56,57)
InChIKeyPEOKMEPLLQNFEL-UHFFFAOYSA-N
XLogP3.62
TPSA246.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 53.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid 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 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid (CID 58877404) is 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid is Nc1ccc(CC(C(=O)O)c2cn(CCCC(=O)NCc3ccc(CC4(NC(=O)CCCn5cnc(C(Cc6ccc(N)nc6)C(=O)O)c5)CC4)cc3)cn2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid?
The InChIKey is PEOKMEPLLQNFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N10O6/c42-35-11-9-29(21-44-35)17-31(39(54)55)33-23-50(25-47-33)15-1-3-37(52)46-20-28-7-5-27(6-8-28)19-41(13-14-41)49-38(53)4-2-16-51-24-34(48-26-51)32(40(56)57)18-30-10-12-36(43)45-22-30/h5-12,21-26,31-32H,1-4,13-20H2,(H2,42,44)(H2,43,45)(H,46,52)(H,49,53)(H,54,55)(H,56,57).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid?
3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid has a molecular weight of 776.90 g/mol, XLogP of 3.62, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-[1-[4-[[4-[[1-[4-[4-[2-(6-amino-3-pyridinyl)-1-carboxyethyl]imidazol-1-yl]butanoylamino]cyclopropyl]methyl]phenyl]methylamino]-4-oxobutyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 58877404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).