(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide

C50H50N14O — CID 45483273

IUPAC(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIInChI=1S/C50H50N14O/c1-52-50(65)49(31-40-25-15-6-16-26-40)64-35-45(56-60-64)48(30-39-23-13-5-14-24-39)63-34-44(55-59-63)47(29-38-21-11-4-12-22-38)62-33-43(54-58-62)46(28-37-19-9-3-10-20-37)61-32-42(53-57-61)41(51)27-36-17-7-2-8-18-36/h2-26,32-35,41,46-49H,27-31,51H2,1H3,(H,52,65)/t41-,46-,47-,48-,49-/m0/s1
InChIKeyNVUQQFVMKBCGKZ-PNEBBWCVSA-N
MW863.05 g/mol
LogP6.32
Rot. Bonds19

About (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide

(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide (PubChem CID 45483273) has the molecular formula C50H50N14O and a molecular weight of 863.05 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide
PubChem CID45483273
Molecular FormulaC50H50N14O
Molecular Weight863.05 g/mol
Exact Mass862.43
IUPAC Name(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1
InChIInChI=1S/C50H50N14O/c1-52-50(65)49(31-40-25-15-6-16-26-40)64-35-45(56-60-64)48(30-39-23-13-5-14-24-39)63-34-44(55-59-63)47(29-38-21-11-4-12-22-38)62-33-43(54-58-62)46(28-37-19-9-3-10-20-37)61-32-42(53-57-61)41(51)27-36-17-7-2-8-18-36/h2-26,32-35,41,46-49H,27-31,51H2,1H3,(H,52,65)/t41-,46-,47-,48-,49-/m0/s1
InChIKeyNVUQQFVMKBCGKZ-PNEBBWCVSA-N
XLogP6.32
TPSA177.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide (CID 45483273) is (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](Cc3ccccc3)n3cc([C@H](Cc4ccccc4)n4cc([C@@H](N)Cc5ccccc5)nn4)nn3)nn2)nn1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is NVUQQFVMKBCGKZ-PNEBBWCVSA-N. The full InChI is InChI=1S/C50H50N14O/c1-52-50(65)49(31-40-25-15-6-16-26-40)64-35-45(56-60-64)48(30-39-23-13-5-14-24-39)63-34-44(55-59-63)47(29-38-21-11-4-12-22-38)62-33-43(54-58-62)46(28-37-19-9-3-10-20-37)61-32-42(53-57-61)41(51)27-36-17-7-2-8-18-36/h2-26,32-35,41,46-49H,27-31,51H2,1H3,(H,52,65)/t41-,46-,47-,48-,49-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide?
(2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 863.05 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-[4-[(1S)-1-amino-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 45483273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).