(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H41N3O5 — CID 10369510

IUPAC(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C30H41N3O5/c1-19-14-20(2)16-24(15-19)32-29(38)33(25-12-10-23(11-13-25)30(3,4)5)18-21-6-8-22(9-7-21)27(35)31-17-26(34)28(36)37/h6-9,14-16,23,25-26,34H,10-13,17-18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37)/t23?,25?,26-/m1/s1
InChIKeyVLGOFRLXSHLEAO-QDQFNNJSSA-N
MW523.67 g/mol
LogP5.12
Rot. Bonds8

About (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10369510) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10369510
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C30H41N3O5/c1-19-14-20(2)16-24(15-19)32-29(38)33(25-12-10-23(11-13-25)30(3,4)5)18-21-6-8-22(9-7-21)27(35)31-17-26(34)28(36)37/h6-9,14-16,23,25-26,34H,10-13,17-18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37)/t23?,25?,26-/m1/s1
InChIKeyVLGOFRLXSHLEAO-QDQFNNJSSA-N
XLogP5.12
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-phenyl-ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 9914410
(R)-3-{4-[1-(4-Cyclohexylphenyl)-3-(3-methylthio)phenyl-ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10144347
(R)-3-{4-[3-(3-tert-Butylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10144633
(R)-3-{4-[3-(3-Chlorophenyl)-1-(4-cyclohex-1-enylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10280734
(R)-3-{4-[3-(3-Bromophenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282059
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3-fluoro-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282162
(R)-3-{4-[3-(4-Cyano-3-trifluoromethylphenyl)-1-(4-cyclohexylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10282370
(R)-trans-3-{4-[1-(4-tert-Butyl-cyclohexyl)-3-(3-methyl-5-trifluoromethylphenyl)ureidomethyl]benzoylamino}-2-hydroxy-propionic acid
CID 10483282
(S)-trans-3-{4-[3-(3,5-Bis(trifluoromethyl)phenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 11764614
(R)-trans-3-{4-[3-(3,5-Bis(trifluoromethyl)phenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]-benzoylamino}-2-hydroxypropionic acid
CID 11764615
3-(4-((1-(4-Tert-butylcyclohexyl)-3-(4-isopropylphenyl)ureido)methyl)benzamido)propanoic acid
CID 16100299
trans-3-{4-[3-(3,5-Bistrifluoromethylphenyl)-1-(4-tert-butylcyclohexyl)ureidomethyl]benzoylamino}propionic acid
CID 16100300

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10369510) is (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is Cc1cc(C)cc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is VLGOFRLXSHLEAO-QDQFNNJSSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-19-14-20(2)16-24(15-19)32-29(38)33(25-12-10-23(11-13-25)30(3,4)5)18-21-6-8-22(9-7-21)27(35)31-17-26(34)28(36)37/h6-9,14-16,23,25-26,34H,10-13,17-18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37)/t23?,25?,26-/m1/s1.
What are the key properties of (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 523.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(3,5-dimethylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10369510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).