(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide

C26H34N6O4 — CID 40586564

IUPAC(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC
InChIInChI=1S/C26H34N6O4/c1-18(2)13-14-27-26(34)19(3)31(16-20-9-7-6-8-10-20)24(33)17-32-29-25(28-30-32)21-11-12-22(35-4)23(15-21)36-5/h6-12,15,18-19H,13-14,16-17H2,1-5H3,(H,27,34)/t19-/m0/s1
InChIKeyYVWTWDIJVURTHG-IBGZPJMESA-N
MW494.60 g/mol
LogP2.94
Rot. Bonds12

About (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide

(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide (PubChem CID 40586564) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
PubChem CID40586564
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC
InChIInChI=1S/C26H34N6O4/c1-18(2)13-14-27-26(34)19(3)31(16-20-9-7-6-8-10-20)24(33)17-32-29-25(28-30-32)21-11-12-22(35-4)23(15-21)36-5/h6-12,15,18-19H,13-14,16-17H2,1-5H3,(H,27,34)/t19-/m0/s1
InChIKeyYVWTWDIJVURTHG-IBGZPJMESA-N
XLogP2.94
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
CID 40586391
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide
CID 3179394
(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 40586581
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580
2-(3,4-dimethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(3-methylbutyl)propanamide
CID 3179411
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
CID 3179455
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
CID 3178740
2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
CID 3179898
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide
CID 40620338
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide (CID 40586564) is (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C)C(=O)NCCC(C)C)n2)cc1OC.
What is the InChIKey of (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide?
The InChIKey is YVWTWDIJVURTHG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N6O4/c1-18(2)13-14-27-26(34)19(3)31(16-20-9-7-6-8-10-20)24(33)17-32-29-25(28-30-32)21-11-12-22(35-4)23(15-21)36-5/h6-12,15,18-19H,13-14,16-17H2,1-5H3,(H,27,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide?
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide has a molecular weight of 494.60 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 40586564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).