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

C26H34N6O5 — CID 40586581

IUPAC(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C26H34N6O5/c1-17(2)12-13-27-26(34)18(3)32(20-8-7-9-21(15-20)35-4)24(33)16-31-29-25(28-30-31)19-10-11-22(36-5)23(14-19)37-6/h7-11,14-15,17-18H,12-13,16H2,1-6H3,(H,27,34)/t18-/m0/s1
InChIKeySJMLKGSGBPSOAS-SFHVURJKSA-N
MW510.60 g/mol
LogP2.95
Rot. Bonds12

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

(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide (PubChem CID 40586581) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide
PubChem CID40586581
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Name(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C)C(=O)NCCC(C)C)c1
InChIInChI=1S/C26H34N6O5/c1-17(2)12-13-27-26(34)18(3)32(20-8-7-9-21(15-20)35-4)24(33)16-31-29-25(28-30-31)19-10-11-22(36-5)23(14-19)37-6/h7-11,14-15,17-18H,12-13,16H2,1-6H3,(H,27,34)/t18-/m0/s1
InChIKeySJMLKGSGBPSOAS-SFHVURJKSA-N
XLogP2.95
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dimethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(3-methylbutyl)propanamide
CID 3179411
2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide
CID 3179394
(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)butanamide
CID 40631927
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 40586564
(2S)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 40586575
(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
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methylanilino)propanamide
CID 23741250
2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide
CID 3179396
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide
CID 3179859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide?
The IUPAC name of (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide (CID 40586581) is (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide?
The canonical SMILES for (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide is COc1cccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)[C@@H](C)C(=O)NCCC(C)C)c1.
What is the InChIKey of (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide?
The InChIKey is SJMLKGSGBPSOAS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-17(2)12-13-27-26(34)18(3)32(20-8-7-9-21(15-20)35-4)24(33)16-31-29-25(28-30-31)19-10-11-22(36-5)23(14-19)37-6/h7-11,14-15,17-18H,12-13,16H2,1-6H3,(H,27,34)/t18-/m0/s1.
What are the key properties of (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide?
(2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 510.60 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 40586581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).