1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide

C33H38N6O3 — CID 134421366

IUPAC1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESC=C(NCc1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)C5(C(C)O)CC5)[nH]4)cc3)cc2)[nH]1)C1(C(C)O)CC1
InChIInChI=1S/C33H38N6O3/c1-20(32(12-13-32)21(2)40)34-18-29-35-16-27(38-29)25-8-4-23(5-9-25)24-6-10-26(11-7-24)28-17-36-30(39-28)19-37-31(42)33(14-15-33)22(3)41/h4-11,16-17,21-22,34,40-41H,1,12-15,18-19H2,2-3H3,(H,35,38)(H,36,39)(H,37,42)
InChIKeyYJYRHKQXJGAZMR-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.68
Rot. Bonds12

About 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide

1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 134421366) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID134421366
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide
SMILESC=C(NCc1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)C5(C(C)O)CC5)[nH]4)cc3)cc2)[nH]1)C1(C(C)O)CC1
InChIInChI=1S/C33H38N6O3/c1-20(32(12-13-32)21(2)40)34-18-29-35-16-27(38-29)25-8-4-23(5-9-25)24-6-10-26(11-7-24)28-17-36-30(39-28)19-37-31(42)33(14-15-33)22(3)41/h4-11,16-17,21-22,34,40-41H,1,12-15,18-19H2,2-3H3,(H,35,38)(H,36,39)(H,37,42)
InChIKeyYJYRHKQXJGAZMR-UHFFFAOYSA-N
XLogP4.68
TPSA138.95 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide (CID 134421366) is 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide is C=C(NCc1ncc(-c2ccc(-c3ccc(-c4cnc(CNC(=O)C5(C(C)O)CC5)[nH]4)cc3)cc2)[nH]1)C1(C(C)O)CC1.
What is the InChIKey of 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is YJYRHKQXJGAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-20(32(12-13-32)21(2)40)34-18-29-35-16-27(38-29)25-8-4-23(5-9-25)24-6-10-26(11-7-24)28-17-36-30(39-28)19-37-31(42)33(14-15-33)22(3)41/h4-11,16-17,21-22,34,40-41H,1,12-15,18-19H2,2-3H3,(H,35,38)(H,36,39)(H,37,42).
What are the key properties of 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide?
1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.68, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethyl)-N-[[5-[4-[4-[2-[[1-[1-(1-hydroxyethyl)cyclopropyl]ethenylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).