2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine

C26H36N6O2 — CID 59837876

IUPAC2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine
SMILESC[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)[C@@H](CCCN=C(N)N)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H36N6O2/c1-19-17-32(25(34)24(27)21-11-6-3-7-12-21)22(13-8-16-30-26(28)29)18-31(19)23(33)15-14-20-9-4-2-5-10-20/h2-7,9-12,19,22,24H,8,13-18,27H2,1H3,(H4,28,29,30)/t19-,22+,24-/m1/s1
InChIKeyYALJUWKHISINOE-WNOPAQSVSA-N
MW464.61 g/mol
LogP1.80
Rot. Bonds9

About 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine

2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine (PubChem CID 59837876) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine
PubChem CID59837876
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine
SMILESC[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)[C@@H](CCCN=C(N)N)CN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H36N6O2/c1-19-17-32(25(34)24(27)21-11-6-3-7-12-21)22(13-8-16-30-26(28)29)18-31(19)23(33)15-14-20-9-4-2-5-10-20/h2-7,9-12,19,22,24H,8,13-18,27H2,1H3,(H4,28,29,30)/t19-,22+,24-/m1/s1
InChIKeyYALJUWKHISINOE-WNOPAQSVSA-N
XLogP1.80
TPSA131.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.80
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-[(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)-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
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
(2R)-2-amino-1-(2,4-dimethylpyrrolidin-1-yl)-2-phenylethanone
CID 103833251
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
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-2-phenylethanone
CID 103814599
2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene
CID 142966123
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)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 143412473
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine (CID 59837876) is 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine is C[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)[C@@H](CCCN=C(N)N)CN1C(=O)CCc1ccccc1.
What is the InChIKey of 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine?
The InChIKey is YALJUWKHISINOE-WNOPAQSVSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-19-17-32(25(34)24(27)21-11-6-3-7-12-21)22(13-8-16-30-26(28)29)18-31(19)23(33)15-14-20-9-4-2-5-10-20/h2-7,9-12,19,22,24H,8,13-18,27H2,1H3,(H4,28,29,30)/t19-,22+,24-/m1/s1.
What are the key properties of 2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine?
2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 464.61 g/mol, XLogP of 1.80, 9 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)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 59837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).