3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid

C33H31F3N4O6 — CID 70013062

IUPAC3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2OC(=O)C(F)(F)F)c1
InChIInChI=1S/C33H31F3N4O6/c1-20-13-15-38-28(16-20)37-14-5-10-29(41)39-19-30(42)40-26(18-31(43)44)25-12-11-22(17-27(25)46-32(45)33(34,35)36)24-9-4-7-21-6-2-3-8-23(21)24/h2-4,6-9,11-13,15-17,26H,5,10,14,18-19H2,1H3,(H,37,38)(H,39,41)(H,40,42)(H,43,44)
InChIKeyZDLSDTDKZBUKRQ-UHFFFAOYSA-N
MW636.63 g/mol
LogP5.32
Rot. Bonds13

About 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid

3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid (PubChem CID 70013062) has the molecular formula C33H31F3N4O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid
PubChem CID70013062
Molecular FormulaC33H31F3N4O6
Molecular Weight636.63 g/mol
Exact Mass636.22
IUPAC Name3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2OC(=O)C(F)(F)F)c1
InChIInChI=1S/C33H31F3N4O6/c1-20-13-15-38-28(16-20)37-14-5-10-29(41)39-19-30(42)40-26(18-31(43)44)25-12-11-22(17-27(25)46-32(45)33(34,35)36)24-9-4-7-21-6-2-3-8-23(21)24/h2-4,6-9,11-13,15-17,26H,5,10,14,18-19H2,1H3,(H,37,38)(H,39,41)(H,40,42)(H,43,44)
InChIKeyZDLSDTDKZBUKRQ-UHFFFAOYSA-N
XLogP5.32
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid?
The IUPAC name of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid (CID 70013062) is 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid?
The canonical SMILES for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2OC(=O)C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid?
The InChIKey is ZDLSDTDKZBUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O6/c1-20-13-15-38-28(16-20)37-14-5-10-29(41)39-19-30(42)40-26(18-31(43)44)25-12-11-22(17-27(25)46-32(45)33(34,35)36)24-9-4-7-21-6-2-3-8-23(21)24/h2-4,6-9,11-13,15-17,26H,5,10,14,18-19H2,1H3,(H,37,38)(H,39,41)(H,40,42)(H,43,44).
What are the key properties of 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid?
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid has a molecular weight of 636.63 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 70013062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).