3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid

C30H31F6N5O6 — CID 58808451

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 58808451) has the molecular formula C30H31F6N5O6 and a molecular weight of 671.59 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• PubChem CID: 58808451
• Molecular Formula: C30H31F6N5O6
• Molecular Weight: 671.59 g/mol
• Exact Mass: 671.22
• IUPAC Name: 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)c(=O)[nH]2)C[C@H]1CC
• InChI: InChI=1S/C30H31F6N5O6/c1-4-20-13-22(25-21(7-8-23(38-25)46-3)41(20)28(45)47-5-2)40(27-37-14-17(26(44)39-27)6-9-24(42)43)15-16-10-18(29(31,32)33)12-19(11-16)30(34,35)36/h7-8,10-12,14,20,22H,4-6,9,13,15H2,1-3H3,(H,42,43)(H,37,39,44)/t20-,22+/m1/s1
• InChIKey: PRCYVDZKGCBEBE-IRLDBZIGSA-N
• XLogP: 6.12
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid?

The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 58808451) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)c(=O)[nH]2)C[C@H]1CC.

What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid?

The InChIKey is PRCYVDZKGCBEBE-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H31F6N5O6/c1-4-20-13-22(25-21(7-8-23(38-25)46-3)41(20)28(45)47-5-2)40(27-37-14-17(26(44)39-27)6-9-24(42)43)15-16-10-18(29(31,32)33)12-19(11-16)30(34,35)36/h7-8,10-12,14,20,22H,4-6,9,13,15H2,1-3H3,(H,42,43)(H,37,39,44)/t20-,22+/m1/s1.

What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid?

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 671.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 58808451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).