(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

C27H30F5N3O5 — CID 23647135

IUPAC(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
SMILESCC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O
InChIInChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/t15-,18+,25+/m1/s1
InChIKeyMAKUSAJTXWUWHK-DZQNVJDRSA-N
MW571.54 g/mol
LogP3.44
Rot. Bonds11

About (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid

(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (PubChem CID 23647135) has the molecular formula C27H30F5N3O5 and a molecular weight of 571.54 g/mol. Its IUPAC name is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
PubChem CID23647135
Molecular FormulaC27H30F5N3O5
Molecular Weight571.54 g/mol
Exact Mass571.21
IUPAC Name(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid
SMILESCC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O
InChIInChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/t15-,18+,25+/m1/s1
InChIKeyMAKUSAJTXWUWHK-DZQNVJDRSA-N
XLogP3.44
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic 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-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid (CID 23647135) is (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The InChIKey is MAKUSAJTXWUWHK-DZQNVJDRSA-N. The full InChI is InChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/t15-,18+,25+/m1/s1.
What are the key properties of (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
(2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid has a molecular weight of 571.54 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 23647135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).