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

C36H45N7O4S — CID 11262409

IUPAC2-[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
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCN=C(N)N)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NS(C)(=O)=O
InChIInChI=1S/C36H45N7O4S/c1-24-22-43(34(44)32(37)20-25-13-15-27-8-3-5-10-29(27)18-25)31(12-7-17-40-36(38)39)23-42(24)35(45)33(41-48(2,46)47)21-26-14-16-28-9-4-6-11-30(28)19-26/h3-6,8-11,13-16,18-19,24,31-33,41H,7,12,17,20-23,37H2,1-2H3,(H4,38,39,40)/t24-,31+,32-,33-/m1/s1
InChIKeyKCVHSIOBXNKVGH-OAHPYZLPSA-N
MW671.87 g/mol
LogP2.50
Rot. Bonds12

About 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

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 (PubChem CID 11262409) has the molecular formula C36H45N7O4S and a molecular weight of 671.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11262409
Molecular FormulaC36H45N7O4S
Molecular Weight671.87 g/mol
Exact Mass671.33
IUPAC Name2-[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
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCN=C(N)N)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NS(C)(=O)=O
InChIInChI=1S/C36H45N7O4S/c1-24-22-43(34(44)32(37)20-25-13-15-27-8-3-5-10-29(27)18-25)31(12-7-17-40-36(38)39)23-42(24)35(45)33(41-48(2,46)47)21-26-14-16-28-9-4-6-11-30(28)19-26/h3-6,8-11,13-16,18-19,24,31-33,41H,7,12,17,20-23,37H2,1-2H3,(H4,38,39,40)/t24-,31+,32-,33-/m1/s1
InChIKeyKCVHSIOBXNKVGH-OAHPYZLPSA-N
XLogP2.50
TPSA177.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.87
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 67245929
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-[(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
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-[(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-[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-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 69169851
2-[3-[(2S,5R)-1-[(2R)-2-amino-2-phenylacetyl]-5-methyl-4-(3-phenylpropanoyl)piperazin-2-yl]propyl]guanidine
CID 59837876
2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCN=C(N)N)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NS(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is KCVHSIOBXNKVGH-OAHPYZLPSA-N. The full InChI is InChI=1S/C36H45N7O4S/c1-24-22-43(34(44)32(37)20-25-13-15-27-8-3-5-10-29(27)18-25)31(12-7-17-40-36(38)39)23-42(24)35(45)33(41-48(2,46)47)21-26-14-16-28-9-4-6-11-30(28)19-26/h3-6,8-11,13-16,18-19,24,31-33,41H,7,12,17,20-23,37H2,1-2H3,(H4,38,39,40)/t24-,31+,32-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 671.87 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11262409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).