(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

C42H57F3N4O9 — CID 155330878

IUPAC(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCC(C)C)cc3CC(F)(F)F)cc2)c1
InChIInChI=1S/C42H57F3N4O9/c1-30(2)13-16-54-17-18-55-19-20-56-21-22-57-23-24-58-35-10-11-36(34(26-35)28-42(43,44)45)32-6-8-33(9-7-32)37(27-41(52)53)49-40(51)29-48-39(50)5-4-14-46-38-25-31(3)12-15-47-38/h6-12,15,25-26,30,37H,4-5,13-14,16-24,27-29H2,1-3H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53)/t37-/m0/s1
InChIKeyROGZZFQIXUQIAQ-QNGWXLTQSA-N
MW818.93 g/mol
LogP6.29
Rot. Bonds29

About (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 155330878) has the molecular formula C42H57F3N4O9 and a molecular weight of 818.93 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
PubChem CID155330878
Molecular FormulaC42H57F3N4O9
Molecular Weight818.93 g/mol
Exact Mass818.41
IUPAC Name(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCC(C)C)cc3CC(F)(F)F)cc2)c1
InChIInChI=1S/C42H57F3N4O9/c1-30(2)13-16-54-17-18-55-19-20-56-21-22-57-23-24-58-35-10-11-36(34(26-35)28-42(43,44)45)32-6-8-33(9-7-32)37(27-41(52)53)49-40(51)29-48-39(50)5-4-14-46-38-25-31(3)12-15-47-38/h6-12,15,25-26,30,37H,4-5,13-14,16-24,27-29H2,1-3H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53)/t37-/m0/s1
InChIKeyROGZZFQIXUQIAQ-QNGWXLTQSA-N
XLogP6.29
TPSA166.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 155330878) is (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCC(C)C)cc3CC(F)(F)F)cc2)c1.
What is the InChIKey of (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The InChIKey is ROGZZFQIXUQIAQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H57F3N4O9/c1-30(2)13-16-54-17-18-55-19-20-56-21-22-57-23-24-58-35-10-11-36(34(26-35)28-42(43,44)45)32-6-8-33(9-7-32)37(27-41(52)53)49-40(51)29-48-39(50)5-4-14-46-38-25-31(3)12-15-47-38/h6-12,15,25-26,30,37H,4-5,13-14,16-24,27-29H2,1-3H3,(H,46,47)(H,48,50)(H,49,51)(H,52,53)/t37-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
(3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 818.93 g/mol, XLogP of 6.29, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,2,2-trifluoroethyl)phenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 155330878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).