(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid

C28H34FN3O4 — CID 25218533

IUPAC(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C28H34FN3O4/c1-16-12-19(14-18-8-9-18)13-17(2)24(16)32-28(36)30-23-15-21(29)10-11-22(23)26(33)31-25(27(34)35)20-6-4-3-5-7-20/h10-13,15,18,20,25H,3-9,14H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
InChIKeyXUJLFPBPUYFSHU-VWLOTQADSA-N
MW495.60 g/mol
LogP5.80
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (PubChem CID 25218533) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
PubChem CID25218533
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C28H34FN3O4/c1-16-12-19(14-18-8-9-18)13-17(2)24(16)32-28(36)30-23-15-21(29)10-11-22(23)26(33)31-25(27(34)35)20-6-4-3-5-7-20/h10-13,15,18,20,25H,3-9,14H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
InChIKeyXUJLFPBPUYFSHU-VWLOTQADSA-N
XLogP5.80
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic 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 (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid (CID 25218533) is (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
The InChIKey is XUJLFPBPUYFSHU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-16-12-19(14-18-8-9-18)13-17(2)24(16)32-28(36)30-23-15-21(29)10-11-22(23)26(33)31-25(27(34)35)20-6-4-3-5-7-20/h10-13,15,18,20,25H,3-9,14H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid has a molecular weight of 495.60 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]acetic acid is sourced from PubChem (CID 25218533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).