4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

C34H39N5O4 — CID 89330227

IUPAC4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESC=C(O)c1cccc(-c2cnc([C@H](C)N(Cc3ccc(OC)c(C)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]2)c1
InChIInChI=1S/C34H39N5O4/c1-19-13-27(32(36)41)14-20(2)28(19)16-29(35)34(42)39(18-24-10-11-31(43-6)21(3)12-24)22(4)33-37-17-30(38-33)26-9-7-8-25(15-26)23(5)40/h7-15,17,22,29,40H,5,16,18,35H2,1-4,6H3,(H2,36,41)(H,37,38)/t22-,29-/m0/s1
InChIKeyBHWDZCBGXWXGBJ-ZTOMLWHTSA-N
MW581.72 g/mol
LogP5.30
Rot. Bonds11

About 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (PubChem CID 89330227) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
PubChem CID89330227
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESC=C(O)c1cccc(-c2cnc([C@H](C)N(Cc3ccc(OC)c(C)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]2)c1
InChIInChI=1S/C34H39N5O4/c1-19-13-27(32(36)41)14-20(2)28(19)16-29(35)34(42)39(18-24-10-11-31(43-6)21(3)12-24)22(4)33-37-17-30(38-33)26-9-7-8-25(15-26)23(5)40/h7-15,17,22,29,40H,5,16,18,35H2,1-4,6H3,(H2,36,41)(H,37,38)/t22-,29-/m0/s1
InChIKeyBHWDZCBGXWXGBJ-ZTOMLWHTSA-N
XLogP5.30
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide 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 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (CID 89330227) is 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is C=C(O)c1cccc(-c2cnc([C@H](C)N(Cc3ccc(OC)c(C)c3)C(=O)[C@@H](N)Cc3c(C)cc(C(N)=O)cc3C)[nH]2)c1.
What is the InChIKey of 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The InChIKey is BHWDZCBGXWXGBJ-ZTOMLWHTSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-19-13-27(32(36)41)14-20(2)28(19)16-29(35)34(42)39(18-24-10-11-31(43-6)21(3)12-24)22(4)33-37-17-30(38-33)26-9-7-8-25(15-26)23(5)40/h7-15,17,22,29,40H,5,16,18,35H2,1-4,6H3,(H2,36,41)(H,37,38)/t22-,29-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide has a molecular weight of 581.72 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 89330227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).