(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C29H34F5N3O7 — CID 44590735

IUPAC(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33F2N3O5.C2HF3O2/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29;3-2(4,5)1(6)7/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36);(H,6,7)/t20-,23+,25+;/m1./s1
InChIKeyYZSWLVDOPWQKMN-QXMJGDHLSA-N
MW631.60 g/mol
LogP3.65
Rot. Bonds11

About (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44590735) has the molecular formula C29H34F5N3O7 and a molecular weight of 631.60 g/mol. Its IUPAC name is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID44590735
Molecular FormulaC29H34F5N3O7
Molecular Weight631.60 g/mol
Exact Mass631.23
IUPAC Name(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33F2N3O5.C2HF3O2/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29;3-2(4,5)1(6)7/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36);(H,6,7)/t20-,23+,25+;/m1./s1
InChIKeyYZSWLVDOPWQKMN-QXMJGDHLSA-N
XLogP3.65
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.60
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 44590735) is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YZSWLVDOPWQKMN-QXMJGDHLSA-N. The full InChI is InChI=1S/C27H33F2N3O5.C2HF3O2/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29;3-2(4,5)1(6)7/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36);(H,6,7)/t20-,23+,25+;/m1./s1.
What are the key properties of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 631.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).