2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine

C29H34Cl2N6O3 — CID 11365290

IUPAC2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H34Cl2N6O3/c30-22-9-7-21(24(31)18-22)17-25(32)27(38)37-13-12-36(28(39)26(37)6-3-11-35-29(33)34)14-15-40-23-10-8-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16,18,25-26H,3,6,11-15,17,32H2,(H4,33,34,35)/t25-,26-/m0/s1
InChIKeyGQRDJCHMXARFOT-UIOOFZCWSA-N
MW585.54 g/mol
LogP3.19
Rot. Bonds11

About 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine

2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine (PubChem CID 11365290) has the molecular formula C29H34Cl2N6O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine
PubChem CID11365290
Molecular FormulaC29H34Cl2N6O3
Molecular Weight585.54 g/mol
Exact Mass584.21
IUPAC Name2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H34Cl2N6O3/c30-22-9-7-21(24(31)18-22)17-25(32)27(38)37-13-12-36(28(39)26(37)6-3-11-35-29(33)34)14-15-40-23-10-8-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16,18,25-26H,3,6,11-15,17,32H2,(H4,33,34,35)/t25-,26-/m0/s1
InChIKeyGQRDJCHMXARFOT-UIOOFZCWSA-N
XLogP3.19
TPSA140.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine (CID 11365290) is 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@H]1C(=O)N(CCOc2ccc3ccccc3c2)CCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
The InChIKey is GQRDJCHMXARFOT-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3/c30-22-9-7-21(24(31)18-22)17-25(32)27(38)37-13-12-36(28(39)26(37)6-3-11-35-29(33)34)14-15-40-23-10-8-19-4-1-2-5-20(19)16-23/h1-2,4-5,7-10,16,18,25-26H,3,6,11-15,17,32H2,(H4,33,34,35)/t25-,26-/m0/s1.
What are the key properties of 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine?
2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine has a molecular weight of 585.54 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 11365290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).