4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid

C38H37F3N4O6 — CID 69208448

IUPAC4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C38H37F3N4O6/c1-23-18-19-44(31(36(42)50)22-26-8-4-7-25-6-2-3-11-30(25)26)37(51)35(27-9-5-10-28(21-27)38(39,40)41)45(23)33(47)20-24-12-14-29(15-13-24)43-32(46)16-17-34(48)49/h2-15,21,23,31,35H,16-20,22H2,1H3,(H2,42,50)(H,43,46)(H,48,49)
InChIKeyPWBLNYLTLVRGNY-UHFFFAOYSA-N
MW702.73 g/mol
LogP5.49
Rot. Bonds11

About 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid

4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid (PubChem CID 69208448) has the molecular formula C38H37F3N4O6 and a molecular weight of 702.73 g/mol. Its IUPAC name is 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid
PubChem CID69208448
Molecular FormulaC38H37F3N4O6
Molecular Weight702.73 g/mol
Exact Mass702.27
IUPAC Name4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C38H37F3N4O6/c1-23-18-19-44(31(36(42)50)22-26-8-4-7-25-6-2-3-11-30(25)26)37(51)35(27-9-5-10-28(21-27)38(39,40)41)45(23)33(47)20-24-12-14-29(15-13-24)43-32(46)16-17-34(48)49/h2-15,21,23,31,35H,16-20,22H2,1H3,(H2,42,50)(H,43,46)(H,48,49)
InChIKeyPWBLNYLTLVRGNY-UHFFFAOYSA-N
XLogP5.49
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

(S)-2-[(S)-4-(4-Dimethylamino-benzyl)-3-isobutyl-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 10208622
(S)-N-[(S)-1-((S)-2-Methyl-butylcarbamoyl)-ethyl]-3-{(2S,3S)-3-methyl-2-[(S)-2-(2-{4-[(naphthalene-2-carbonyl)-amino]-phenyl}-acetylamino)-propionylamino]-pentanoylamino}-succinamic acid
CID 44301739
1-Naphthalen-2-yl-3-[3-(4-octyl-1,4-diazepane-1-carbonyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536540
4-[(S)-3-((S)-2-Methylamino-propionylamino)-5-(2-methyl-naphthalen-1-ylmethyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-4-oxo-butyric acid hydrochloride
CID 118076486
6-((S)-3-((S)-2-(methylamino)propanamido)-5-((2-methylnaphthalen-1-yl)methyl)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-1-yl)-6-oxohexanoic acid hydrochloride
CID 118076789
(S)-2-Methylamino-N—((S)-1-naphthalen-1-ylmethyl-2-oxo-5-phenylacetyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-propionamide hydrochloride
CID 118076972
H-Phe-N(Me)Orn-NA.2TFA
CID 44373662
(2R)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710894
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710898
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 175710899
2-methyl-5-[(4-methylpiperazin-2-yl)methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
CID 175710921
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175710941

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid (CID 69208448) is 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid?
The InChIKey is PWBLNYLTLVRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N4O6/c1-23-18-19-44(31(36(42)50)22-26-8-4-7-25-6-2-3-11-30(25)26)37(51)35(27-9-5-10-28(21-27)38(39,40)41)45(23)33(47)20-24-12-14-29(15-13-24)43-32(46)16-17-34(48)49/h2-15,21,23,31,35H,16-20,22H2,1H3,(H2,42,50)(H,43,46)(H,48,49).
What are the key properties of 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid?
4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid has a molecular weight of 702.73 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 69208448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).