(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)

C31H35F6N5O10 — CID 87881435

About (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)

(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87881435) has the molecular formula C31H35F6N5O10 and a molecular weight of 751.63 g/mol. Its IUPAC name is (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87881435
• Molecular Formula: C31H35F6N5O10
• Molecular Weight: 751.63 g/mol
• Exact Mass: 751.23
• IUPAC Name: (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CC(=O)O)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N5O6.2C2HF3O2/c1-4-16-15(13-31-27(36)19(28)11-24(33)34)8-7-9-20(16)32-25-17-10-22(37-5-2)23(38-6-3)12-21(17)30-14-18(25)26(29)35;2*3-2(4,5)1(6)7/h7-10,12,14,19H,4-6,11,13,28H2,1-3H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34);2*(H,6,7)/t19-;;/m0../s1
• InChIKey: IXOPSBHSGFNBCB-TXEPZDRESA-N
• XLogP: 4.12
• TPSA: 253.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.63
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87881435) is (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid) is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(=O)[C@@H](N)CC(=O)O)c3CC)c2cc1OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IXOPSBHSGFNBCB-TXEPZDRESA-N. The full InChI is InChI=1S/C27H33N5O6.2C2HF3O2/c1-4-16-15(13-31-27(36)19(28)11-24(33)34)8-7-9-20(16)32-25-17-10-22(37-5-2)23(38-6-3)12-21(17)30-14-18(25)26(29)35;2*3-2(4,5)1(6)7/h7-10,12,14,19H,4-6,11,13,28H2,1-3H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34);2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)?

(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 751.63 g/mol, XLogP of 4.12, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87881435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).