(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C37H41FN4O4 — CID 71816486

IUPAC(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C37H41FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-18,20-21,32-33H,3-4,19,22-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t32-,33-/m0/s1
InChIKeyVYNKOYSHMDJWCQ-LQJZCPKCSA-N
MW624.76 g/mol
LogP4.70
Rot. Bonds15

About (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 71816486) has the molecular formula C37H41FN4O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID71816486
Molecular FormulaC37H41FN4O4
Molecular Weight624.76 g/mol
Exact Mass624.31
IUPAC Name(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C37H41FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-18,20-21,32-33H,3-4,19,22-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t32-,33-/m0/s1
InChIKeyVYNKOYSHMDJWCQ-LQJZCPKCSA-N
XLogP4.70
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.76
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 71816486) is (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is VYNKOYSHMDJWCQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H41FN4O4/c1-3-42(4-2)35(44)24-33(40-34(43)22-19-26-11-6-5-7-12-26)37(46)41-32(23-27-17-20-30(38)21-18-27)36(45)39-25-29-15-10-14-28-13-8-9-16-31(28)29/h5-18,20-21,32-33H,3-4,19,22-25H2,1-2H3,(H,39,45)(H,40,43)(H,41,46)/t32-,33-/m0/s1.
What are the key properties of (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 624.76 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N',N'-diethyl-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 71816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).