4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide

C38H43FN6O4 — CID 142686007

IUPAC4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
SMILESNC(=O)C(Cc1ccc(O)cc1)C(Cc1ccc(F)cc1)C(=O)N1CC(=O)N(CCc2ccc3ccccc3c2)CC1CCCN=C(N)N
InChIInChI=1S/C38H43FN6O4/c39-30-13-8-25(9-14-30)22-34(33(36(40)48)21-26-10-15-32(46)16-11-26)37(49)45-24-35(47)44(23-31(45)6-3-18-43-38(41)42)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,46H,3,6,17-19,21-24H2,(H2,40,48)(H4,41,42,43)
InChIKeyCRZDHURLJHECFI-UHFFFAOYSA-N
MW666.80 g/mol
LogP3.52
Rot. Bonds14

About 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide

4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (PubChem CID 142686007) has the molecular formula C38H43FN6O4 and a molecular weight of 666.80 g/mol. Its IUPAC name is 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
PubChem CID142686007
Molecular FormulaC38H43FN6O4
Molecular Weight666.80 g/mol
Exact Mass666.33
IUPAC Name4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
SMILESNC(=O)C(Cc1ccc(O)cc1)C(Cc1ccc(F)cc1)C(=O)N1CC(=O)N(CCc2ccc3ccccc3c2)CC1CCCN=C(N)N
InChIInChI=1S/C38H43FN6O4/c39-30-13-8-25(9-14-30)22-34(33(36(40)48)21-26-10-15-32(46)16-11-26)37(49)45-24-35(47)44(23-31(45)6-3-18-43-38(41)42)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,46H,3,6,17-19,21-24H2,(H2,40,48)(H4,41,42,43)
InChIKeyCRZDHURLJHECFI-UHFFFAOYSA-N
XLogP3.52
TPSA168.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.80
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-cyanoethyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
CID 142686010
4-[2-(3-aminopropyl)-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-benzyl-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide
CID 142686003
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 11455369
2-[3-[(2S,5R)-1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine;methane
CID 158887508
2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 142966122
2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 143412473
2-[3-[(3R,6S,9aS)-6-[4-(diaminomethylideneamino)butyl]-8-(2-naphthalen-2-ylethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-b][1,3]thiazin-3-yl]propyl]guanidine
CID 134148939
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 67245929
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 11262409
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 89122466
2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 89377046

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide (CID 142686007) is 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is NC(=O)C(Cc1ccc(O)cc1)C(Cc1ccc(F)cc1)C(=O)N1CC(=O)N(CCc2ccc3ccccc3c2)CC1CCCN=C(N)N.
What is the InChIKey of 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is CRZDHURLJHECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN6O4/c39-30-13-8-25(9-14-30)22-34(33(36(40)48)21-26-10-15-32(46)16-11-26)37(49)45-24-35(47)44(23-31(45)6-3-18-43-38(41)42)19-17-27-7-12-28-4-1-2-5-29(28)20-27/h1-2,4-5,7-16,20,31,33-34,46H,3,6,17-19,21-24H2,(H2,40,48)(H4,41,42,43).
What are the key properties of 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide?
4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 666.80 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(diaminomethylideneamino)propyl]-4-(2-naphthalen-2-ylethyl)-5-oxopiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 142686007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).