1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide

C38H44N8O3 — CID 123148616

IUPAC1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
SMILESCC(C)C(CC(=O)NC1(C#N)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)NC5(C(N)=O)CC5)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H44N8O3/c1-22(2)28(17-32(47)45-37(21-39)13-14-37)34-41-19-30(43-34)26-9-5-24(6-10-26)25-7-11-27(12-8-25)31-20-42-35(44-31)29(23(3)4)18-33(48)46-38(15-16-38)36(40)49/h5-12,19-20,22-23,28-29H,13-18H2,1-4H3,(H2,40,49)(H,41,43)(H,42,44)(H,45,47)(H,46,48)
InChIKeyFVWBRSHMOUFSAN-UHFFFAOYSA-N
MW660.82 g/mol
LogP5.70
Rot. Bonds14

About 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide

1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide (PubChem CID 123148616) has the molecular formula C38H44N8O3 and a molecular weight of 660.82 g/mol. Its IUPAC name is 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
PubChem CID123148616
Molecular FormulaC38H44N8O3
Molecular Weight660.82 g/mol
Exact Mass660.35
IUPAC Name1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide
SMILESCC(C)C(CC(=O)NC1(C#N)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)NC5(C(N)=O)CC5)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H44N8O3/c1-22(2)28(17-32(47)45-37(21-39)13-14-37)34-41-19-30(43-34)26-9-5-24(6-10-26)25-7-11-27(12-8-25)31-20-42-35(44-31)29(23(3)4)18-33(48)46-38(15-16-38)36(40)49/h5-12,19-20,22-23,28-29H,13-18H2,1-4H3,(H2,40,49)(H,41,43)(H,42,44)(H,45,47)(H,46,48)
InChIKeyFVWBRSHMOUFSAN-UHFFFAOYSA-N
XLogP5.70
TPSA182.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-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 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide (CID 123148616) is 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide is CC(C)C(CC(=O)NC1(C#N)CC1)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(CC(=O)NC5(C(N)=O)CC5)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide?
The InChIKey is FVWBRSHMOUFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N8O3/c1-22(2)28(17-32(47)45-37(21-39)13-14-37)34-41-19-30(43-34)26-9-5-24(6-10-26)25-7-11-27(12-8-25)31-20-42-35(44-31)29(23(3)4)18-33(48)46-38(15-16-38)36(40)49/h5-12,19-20,22-23,28-29H,13-18H2,1-4H3,(H2,40,49)(H,41,43)(H,42,44)(H,45,47)(H,46,48).
What are the key properties of 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide?
1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide has a molecular weight of 660.82 g/mol, XLogP of 5.70, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-[4-[4-[2-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanoyl]amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 123148616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).