(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid

C21H24N8O2S — CID 171358152

IUPAC(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C21H24N8O2S/c30-20(31)16(28(13-17-22-8-9-23-17)14-18-24-10-11-25-18)7-4-12-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,22,23)(H,24,25)(H,27,32)(H,30,31)/t16-/m0/s1
InChIKeyIPOFFJDFWWMHOA-INIZCTEOSA-N
MW452.54 g/mol
LogP2.99
Rot. Bonds11

About (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid

(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 171358152) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID171358152
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C21H24N8O2S/c30-20(31)16(28(13-17-22-8-9-23-17)14-18-24-10-11-25-18)7-4-12-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,22,23)(H,24,25)(H,27,32)(H,30,31)/t16-/m0/s1
InChIKeyIPOFFJDFWWMHOA-INIZCTEOSA-N
XLogP2.99
TPSA131.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 171358152) is (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is IPOFFJDFWWMHOA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N8O2S/c30-20(31)16(28(13-17-22-8-9-23-17)14-18-24-10-11-25-18)7-4-12-29-19(26-27-21(29)32)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,22,23)(H,24,25)(H,27,32)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 452.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 171358152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).