(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

C39H47N7O2 — CID 24810902

IUPAC(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCn2cncn2)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H47N7O2/c1-27(2)18-35-24-45(38(47)36(40)21-28-13-15-30-8-3-5-10-32(30)19-28)34(12-7-17-44-26-42-25-43-44)23-46(35)39(48)37(41)22-29-14-16-31-9-4-6-11-33(31)20-29/h3-6,8-11,13-16,19-20,25-27,34-37H,7,12,17-18,21-24,40-41H2,1-2H3/t34-,35+,36+,37+/m0/s1
InChIKeyLKQICSHYPPLDBU-UPIAJAFBSA-N
MW645.85 g/mol
LogP4.96
Rot. Bonds12

About (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 24810902) has the molecular formula C39H47N7O2 and a molecular weight of 645.85 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
PubChem CID24810902
Molecular FormulaC39H47N7O2
Molecular Weight645.85 g/mol
Exact Mass645.38
IUPAC Name(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
SMILESCC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCn2cncn2)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C39H47N7O2/c1-27(2)18-35-24-45(38(47)36(40)21-28-13-15-30-8-3-5-10-32(30)19-28)34(12-7-17-44-26-42-25-43-44)23-46(35)39(48)37(41)22-29-14-16-31-9-4-6-11-33(31)20-29/h3-6,8-11,13-16,19-20,25-27,34-37H,7,12,17-18,21-24,40-41H2,1-2H3/t34-,35+,36+,37+/m0/s1
InChIKeyLKQICSHYPPLDBU-UPIAJAFBSA-N
XLogP4.96
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 24810902) is (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is CC(C)C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)[C@@H](CCCn2cncn2)CN1C(=O)[C@H](N)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
The InChIKey is LKQICSHYPPLDBU-UPIAJAFBSA-N. The full InChI is InChI=1S/C39H47N7O2/c1-27(2)18-35-24-45(38(47)36(40)21-28-13-15-30-8-3-5-10-32(30)19-28)34(12-7-17-44-26-42-25-43-44)23-46(35)39(48)37(41)22-29-14-16-31-9-4-6-11-33(31)20-29/h3-6,8-11,13-16,19-20,25-27,34-37H,7,12,17-18,21-24,40-41H2,1-2H3/t34-,35+,36+,37+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?
(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 645.85 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 24810902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).