(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

C27H36N6O3 — CID 25311808

IUPAC(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NCCC(C)C)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H36N6O3/c1-19(2)14-15-28-27(36)25(22-10-6-20(3)7-11-22)32(16-5-17-34)24(35)18-33-30-26(29-31-33)23-12-8-21(4)9-13-23/h6-13,19,25,34H,5,14-18H2,1-4H3,(H,28,36)/t25-/m1/s1
InChIKeyLUEIRYDFUCVRAU-RUZDIDTESA-N
MW492.62 g/mol
LogP3.07
Rot. Bonds12

About (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide

(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 25311808) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
PubChem CID25311808
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NCCC(C)C)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C27H36N6O3/c1-19(2)14-15-28-27(36)25(22-10-6-20(3)7-11-22)32(16-5-17-34)24(35)18-33-30-26(29-31-33)23-12-8-21(4)9-13-23/h6-13,19,25,34H,5,14-18H2,1-4H3,(H,28,36)/t25-/m1/s1
InChIKeyLUEIRYDFUCVRAU-RUZDIDTESA-N
XLogP3.07
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
CID 40586706
ethyl 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]amino]acetate
CID 40624217
N-cyclopentyl-2-[3-hydroxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-methylphenyl)acetamide
CID 3180097
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(3-hydroxypropyl)amino]-2-pyridin-4-ylacetamide
CID 3387078
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-hydroxyphenyl)-N-(3-methylbutyl)acetamide
CID 40586667
(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 40665250
2-(3,4-dimethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(3-methylbutyl)propanamide
CID 3179411
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
N-cyclopentyl-2-[2-hydroxyethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-methylphenyl)acetamide
CID 3180095
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195282
(2R)-2-(4-chlorophenyl)-N-cyclopentyl-2-[3-hydroxypropyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]acetamide
CID 25447046
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 40586564

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 25311808) is (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(CCCO)[C@@H](C(=O)NCCC(C)C)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
The InChIKey is LUEIRYDFUCVRAU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36N6O3/c1-19(2)14-15-28-27(36)25(22-10-6-20(3)7-11-22)32(16-5-17-34)24(35)18-33-30-26(29-31-33)23-12-8-21(4)9-13-23/h6-13,19,25,34H,5,14-18H2,1-4H3,(H,28,36)/t25-/m1/s1.
What are the key properties of (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?
(2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-hydroxypropyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 25311808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).