(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide

C26H40N6O5 — CID 40620338

IUPAC(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide
SMILESCCC[C@@H](C(=O)NCCC(C)C)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H40N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h10-11,15,18,20-21H,6-9,12-14,16-17H2,1-5H3,(H,27,34)/t20-,21-/m0/s1
InChIKeyZWKCUODCIFHCKG-SFTDATJTSA-N
MW516.64 g/mol
LogP2.70
Rot. Bonds14

About (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide

(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide (PubChem CID 40620338) has the molecular formula C26H40N6O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide
PubChem CID40620338
Molecular FormulaC26H40N6O5
Molecular Weight516.64 g/mol
Exact Mass516.31
IUPAC Name(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide
SMILESCCC[C@@H](C(=O)NCCC(C)C)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H40N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h10-11,15,18,20-21H,6-9,12-14,16-17H2,1-5H3,(H,27,34)/t20-,21-/m0/s1
InChIKeyZWKCUODCIFHCKG-SFTDATJTSA-N
XLogP2.70
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]pentanamide
CID 40620445
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
CID 3179455
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 98088214
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 40586564
(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
N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-(furan-2-yl)acetamide
CID 3174893
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 40586539
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
CID 40645580
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
CID 40586391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide?
The IUPAC name of (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide (CID 40620338) is (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide.
What is the SMILES notation for (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide?
The canonical SMILES for (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide is CCC[C@@H](C(=O)NCCC(C)C)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide?
The InChIKey is ZWKCUODCIFHCKG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H40N6O5/c1-6-8-21(26(34)27-13-12-18(2)3)31(16-20-9-7-14-37-20)24(33)17-32-29-25(28-30-32)19-10-11-22(35-4)23(15-19)36-5/h10-11,15,18,20-21H,6-9,12-14,16-17H2,1-5H3,(H,27,34)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide?
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide has a molecular weight of 516.64 g/mol, XLogP of 2.70, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 40620338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).