(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

C30H33Cl2N7O2 — CID 69168705

IUPAC(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H33Cl2N7O2/c1-18-16-39(29(41)26(33)14-22-8-9-23(31)15-25(22)32)24(10-11-27-35-30(34)37-36-27)17-38(18)28(40)13-19-6-7-20-4-2-3-5-21(20)12-19/h2-9,12,15,18,24,26H,10-11,13-14,16-17,33H2,1H3,(H3,34,35,36,37)/t18-,24+,26-/m1/s1
InChIKeyINTTYFSSPGFCCT-VLGQDORFSA-N
MW594.55 g/mol
LogP4.02
Rot. Bonds8

About (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (PubChem CID 69168705) has the molecular formula C30H33Cl2N7O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
PubChem CID69168705
Molecular FormulaC30H33Cl2N7O2
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC Name(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H33Cl2N7O2/c1-18-16-39(29(41)26(33)14-22-8-9-23(31)15-25(22)32)24(10-11-27-35-30(34)37-36-27)17-38(18)28(40)13-19-6-7-20-4-2-3-5-21(20)12-19/h2-9,12,15,18,24,26H,10-11,13-14,16-17,33H2,1H3,(H3,34,35,36,37)/t18-,24+,26-/m1/s1
InChIKeyINTTYFSSPGFCCT-VLGQDORFSA-N
XLogP4.02
TPSA134.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one (CID 69168705) is (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is C[C@@H]1CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)[C@@H](CCc2nc(N)n[nH]2)CN1C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is INTTYFSSPGFCCT-VLGQDORFSA-N. The full InChI is InChI=1S/C30H33Cl2N7O2/c1-18-16-39(29(41)26(33)14-22-8-9-23(31)15-25(22)32)24(10-11-27-35-30(34)37-36-27)17-38(18)28(40)13-19-6-7-20-4-2-3-5-21(20)12-19/h2-9,12,15,18,24,26H,10-11,13-14,16-17,33H2,1H3,(H3,34,35,36,37)/t18-,24+,26-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one?
(2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 594.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S,5R)-2-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 69168705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).