2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid

C31H28F9N5O5 — CID 154208769

About 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid

2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 154208769) has the molecular formula C31H28F9N5O5 and a molecular weight of 721.58 g/mol. Its IUPAC name is 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
• PubChem CID: 154208769
• Molecular Formula: C31H28F9N5O5
• Molecular Weight: 721.58 g/mol
• Exact Mass: 721.19
• IUPAC Name: 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2ncc(C(=O)NCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@@]1(N)CC
• InChI: InChI=1S/C31H28F9N5O5/c1-3-28(41)12-20(19-11-16(29(32,33)34)5-6-23(19)45(28)27(49)50-4-2)25-42-13-21(26(48)43-14-24(46)47)22(44-25)9-15-7-17(30(35,36)37)10-18(8-15)31(38,39)40/h5-8,10-11,13,20H,3-4,9,12,14,41H2,1-2H3,(H,43,48)(H,46,47)/t20-,28+/m0/s1
• InChIKey: XQLNPFHLDSTXCS-WTYVLRPYSA-N
• XLogP: 6.50
• TPSA: 147.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 154208769) is 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](c2ncc(C(=O)NCC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@@]1(N)CC.

What is the InChIKey of 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?

The InChIKey is XQLNPFHLDSTXCS-WTYVLRPYSA-N. The full InChI is InChI=1S/C31H28F9N5O5/c1-3-28(41)12-20(19-11-16(29(32,33)34)5-6-23(19)45(28)27(49)50-4-2)25-42-13-21(26(48)43-14-24(46)47)22(44-25)9-15-7-17(30(35,36)37)10-18(8-15)31(38,39)40/h5-8,10-11,13,20H,3-4,9,12,14,41H2,1-2H3,(H,43,48)(H,46,47)/t20-,28+/m0/s1.

What are the key properties of 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?

2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 721.58 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 154208769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).