(2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H35F6N3O5 — CID 11764614

About (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 11764614) has the molecular formula C30H35F6N3O5 and a molecular weight of 631.61 g/mol. Its IUPAC name is (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 11764614
• Molecular Formula: C30H35F6N3O5
• Molecular Weight: 631.61 g/mol
• Exact Mass: 631.25
• IUPAC Name: (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H35F6N3O5/c1-28(2,3)19-8-10-23(11-9-19)39(16-17-4-6-18(7-5-17)25(41)37-15-24(40)26(42)43)27(44)38-22-13-20(29(31,32)33)12-21(14-22)30(34,35)36/h4-7,12-14,19,23-24,40H,8-11,15-16H2,1-3H3,(H,37,41)(H,38,44)(H,42,43)/t19?,23?,24-/m0/s1
• InChIKey: OIQWAEIGTZYWRX-TVNWEXPRSA-N
• XLogP: 6.54
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 11764614) is (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NC[C@H](O)C(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is OIQWAEIGTZYWRX-TVNWEXPRSA-N. The full InChI is InChI=1S/C30H35F6N3O5/c1-28(2,3)19-8-10-23(11-9-19)39(16-17-4-6-18(7-5-17)25(41)37-15-24(40)26(42)43)27(44)38-22-13-20(29(31,32)33)12-21(14-22)30(34,35)36/h4-7,12-14,19,23-24,40H,8-11,15-16H2,1-3H3,(H,37,41)(H,38,44)(H,42,43)/t19?,23?,24-/m0/s1.

What are the key properties of (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 631.61 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 11764614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).