6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid

C34H40N2O5 — CID 130304044

IUPAC6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
SMILES[2H]C(C(=O)NC(C)(C)C)(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C34H40N2O5/c1-34(2,3)35-32(39)31(28-14-9-10-15-29(28)41-23-11-5-8-16-30(37)38)36(27-21-22-27)33(40)26-19-17-25(18-20-26)24-12-6-4-7-13-24/h4,6-7,9-10,12-15,17-20,27,31H,5,8,11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/i31D
InChIKeyMZNGPIDPPFSDJD-BTVGIEKFSA-N
MW557.71 g/mol
LogP6.64
Rot. Bonds13

About 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid

6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid (PubChem CID 130304044) has the molecular formula C34H40N2O5 and a molecular weight of 557.71 g/mol. Its IUPAC name is 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
PubChem CID130304044
Molecular FormulaC34H40N2O5
Molecular Weight557.71 g/mol
Exact Mass557.30
IUPAC Name6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid
SMILES[2H]C(C(=O)NC(C)(C)C)(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C1CC1
InChIInChI=1S/C34H40N2O5/c1-34(2,3)35-32(39)31(28-14-9-10-15-29(28)41-23-11-5-8-16-30(37)38)36(27-21-22-27)33(40)26-19-17-25(18-20-26)24-12-6-4-7-13-24/h4,6-7,9-10,12-15,17-20,27,31H,5,8,11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/i31D
InChIKeyMZNGPIDPPFSDJD-BTVGIEKFSA-N
XLogP6.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid (CID 130304044) is 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid is [2H]C(C(=O)NC(C)(C)C)(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2ccccc2)cc1)C1CC1.
What is the InChIKey of 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid?
The InChIKey is MZNGPIDPPFSDJD-BTVGIEKFSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-34(2,3)35-32(39)31(28-14-9-10-15-29(28)41-23-11-5-8-16-30(37)38)36(27-21-22-27)33(40)26-19-17-25(18-20-26)24-12-6-4-7-13-24/h4,6-7,9-10,12-15,17-20,27,31H,5,8,11,16,21-23H2,1-3H3,(H,35,39)(H,37,38)/i31D.
What are the key properties of 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid?
6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid has a molecular weight of 557.71 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(tert-butylamino)-1-[cyclopropyl-(4-phenylbenzoyl)amino]-1-deuterio-2-oxoethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).