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

C34H49ClN6O — CID 158887508

IUPAC2-[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
SMILESC.CC(C)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1C[C@@H](C)N(CCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIInChI=1S/C33H45ClN6O.CH4/c1-23(2)38-31(20-25-11-14-29(34)15-12-25)32(41)40-21-24(3)39(22-30(40)9-6-17-37-33(35)36)18-16-26-10-13-27-7-4-5-8-28(27)19-26;/h4-5,7-8,10-15,19,23-24,30-31,38H,6,9,16-18,20-22H2,1-3H3,(H4,35,36,37);1H4/t24-,30+,31-;/m1./s1
InChIKeyJDUXPWYRIKVDAL-RSXPFTBHSA-N
MW593.26 g/mol
LogP5.24
Rot. Bonds12

About 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

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 (PubChem CID 158887508) has the molecular formula C34H49ClN6O and a molecular weight of 593.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158887508
Molecular FormulaC34H49ClN6O
Molecular Weight593.26 g/mol
Exact Mass592.37
IUPAC Name2-[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
SMILESC.CC(C)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1C[C@@H](C)N(CCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIInChI=1S/C33H45ClN6O.CH4/c1-23(2)38-31(20-25-11-14-29(34)15-12-25)32(41)40-21-24(3)39(22-30(40)9-6-17-37-33(35)36)18-16-26-10-13-27-7-4-5-8-28(27)19-26;/h4-5,7-8,10-15,19,23-24,30-31,38H,6,9,16-18,20-22H2,1-3H3,(H4,35,36,37);1H4/t24-,30+,31-;/m1./s1
InChIKeyJDUXPWYRIKVDAL-RSXPFTBHSA-N
XLogP5.24
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.26
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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-[(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-[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-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
CID 143900777
2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 69169851
2-[3-[(2S)-4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-1-(2-phenylethyl)piperazin-2-yl]propyl]guanidine
CID 11271371
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
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
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1C[C@@H](C)N(CCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N.
What is the InChIKey of 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?
The InChIKey is JDUXPWYRIKVDAL-RSXPFTBHSA-N. The full InChI is InChI=1S/C33H45ClN6O.CH4/c1-23(2)38-31(20-25-11-14-29(34)15-12-25)32(41)40-21-24(3)39(22-30(40)9-6-17-37-33(35)36)18-16-26-10-13-27-7-4-5-8-28(27)19-26;/h4-5,7-8,10-15,19,23-24,30-31,38H,6,9,16-18,20-22H2,1-3H3,(H4,35,36,37);1H4/t24-,30+,31-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 593.26 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158887508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).