N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C39H42N10O2S2 — CID 17325014

IUPACN-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCc1cc(Cc2cc(C)c(NC(=O)CSc3nnnn3-c3ccccc3)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C39H42N10O2S2/c1-24(2)32-20-28(17-26(5)36(32)40-34(50)22-52-38-42-44-46-48(38)30-13-9-7-10-14-30)19-29-18-27(6)37(33(21-29)25(3)4)41-35(51)23-53-39-43-45-47-49(39)31-15-11-8-12-16-31/h7-18,20-21,24-25H,19,22-23H2,1-6H3,(H,40,50)(H,41,51)
InChIKeyFBUXQCOTYWPYHG-UHFFFAOYSA-N
MW746.97 g/mol
LogP7.55
Rot. Bonds14

About N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 17325014) has the molecular formula C39H42N10O2S2 and a molecular weight of 746.97 g/mol. Its IUPAC name is N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID17325014
Molecular FormulaC39H42N10O2S2
Molecular Weight746.97 g/mol
Exact Mass746.29
IUPAC NameN-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCc1cc(Cc2cc(C)c(NC(=O)CSc3nnnn3-c3ccccc3)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C39H42N10O2S2/c1-24(2)32-20-28(17-26(5)36(32)40-34(50)22-52-38-42-44-46-48(38)30-13-9-7-10-14-30)19-29-18-27(6)37(33(21-29)25(3)4)41-35(51)23-53-39-43-45-47-49(39)31-15-11-8-12-16-31/h7-18,20-21,24-25H,19,22-23H2,1-6H3,(H,40,50)(H,41,51)
InChIKeyFBUXQCOTYWPYHG-UHFFFAOYSA-N
XLogP7.55
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.97
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide with MolForge

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Related Compounds

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55571388
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
N-[2,6-di(propan-2-yl)phenyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2419707
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16535769
N-(2,6-difluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 705223
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 9438459
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062
N-(2-fluoro-5-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2950071

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 17325014) is N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is Cc1cc(Cc2cc(C)c(NC(=O)CSc3nnnn3-c3ccccc3)c(C(C)C)c2)cc(C(C)C)c1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is FBUXQCOTYWPYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10O2S2/c1-24(2)32-20-28(17-26(5)36(32)40-34(50)22-52-38-42-44-46-48(38)30-13-9-7-10-14-30)19-29-18-27(6)37(33(21-29)25(3)4)41-35(51)23-53-39-43-45-47-49(39)31-15-11-8-12-16-31/h7-18,20-21,24-25H,19,22-23H2,1-6H3,(H,40,50)(H,41,51).
What are the key properties of N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 746.97 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[3-methyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-5-propan-2-ylphenyl]methyl]-6-propan-2-ylphenyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 17325014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).