(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide

C31H41ClFN3O4 — CID 70985323

IUPAC(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide
SMILESCCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(C)=O)C1CC1
InChIInChI=1S/C31H41ClFN3O4/c1-5-6-7-23-12-13-25(32)19-28(23)40-17-16-34-29(24-10-11-24)31(39)36(4)20(2)30(38)35-27(21(3)37)18-22-8-14-26(33)15-9-22/h8-9,12-15,19-20,24,27,29,34H,5-7,10-11,16-18H2,1-4H3,(H,35,38)/t20-,27-,29+/m1/s1
InChIKeyFTUXSPLOOXVNCM-LEFTWQHSSA-N
MW574.14 g/mol
LogP4.73
Rot. Bonds16

About (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide

(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide (PubChem CID 70985323) has the molecular formula C31H41ClFN3O4 and a molecular weight of 574.14 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide
PubChem CID70985323
Molecular FormulaC31H41ClFN3O4
Molecular Weight574.14 g/mol
Exact Mass573.28
IUPAC Name(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide
SMILESCCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(C)=O)C1CC1
InChIInChI=1S/C31H41ClFN3O4/c1-5-6-7-23-12-13-25(32)19-28(23)40-17-16-34-29(24-10-11-24)31(39)36(4)20(2)30(38)35-27(21(3)37)18-22-8-14-26(33)15-9-22/h8-9,12-15,19-20,24,27,29,34H,5-7,10-11,16-18H2,1-4H3,(H,35,38)/t20-,27-,29+/m1/s1
InChIKeyFTUXSPLOOXVNCM-LEFTWQHSSA-N
XLogP4.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.14
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide (CID 70985323) is (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide is CCCCc1ccc(Cl)cc1OCCN[C@H](C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(C)=O)C1CC1.
What is the InChIKey of (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide?
The InChIKey is FTUXSPLOOXVNCM-LEFTWQHSSA-N. The full InChI is InChI=1S/C31H41ClFN3O4/c1-5-6-7-23-12-13-25(32)19-28(23)40-17-16-34-29(24-10-11-24)31(39)36(4)20(2)30(38)35-27(21(3)37)18-22-8-14-26(33)15-9-22/h8-9,12-15,19-20,24,27,29,34H,5-7,10-11,16-18H2,1-4H3,(H,35,38)/t20-,27-,29+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide?
(2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide has a molecular weight of 574.14 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[2-(2-butyl-5-chlorophenoxy)ethylamino]-2-cyclopropylacetyl]-methylamino]-N-[(2R)-1-(4-fluorophenyl)-3-oxobutan-2-yl]propanamide is sourced from PubChem (CID 70985323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).