(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide

C25H34N6O4S — CID 40645580

IUPAC(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
SMILESCC[C@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H34N6O4S/c1-6-20(25(33)26-12-11-17(2)3)30(15-19-8-7-13-36-19)23(32)16-31-28-24(27-29-31)18-9-10-21(34-4)22(14-18)35-5/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,26,33)/t20-/m1/s1
InChIKeyUMGQSNFWJGLXSM-HXUWFJFHSA-N
MW514.65 g/mol
LogP3.39
Rot. Bonds13

About (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide (PubChem CID 40645580) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
PubChem CID40645580
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide
SMILESCC[C@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H34N6O4S/c1-6-20(25(33)26-12-11-17(2)3)30(15-19-8-7-13-36-19)23(32)16-31-28-24(27-29-31)18-9-10-21(34-4)22(14-18)35-5/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,26,33)/t20-/m1/s1
InChIKeyUMGQSNFWJGLXSM-HXUWFJFHSA-N
XLogP3.39
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)propanamide
CID 40586391
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]butanamide
CID 3179913
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
CID 40645572
2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(furan-2-ylmethyl)amino]-N-(3-methylbutyl)pentanamide
CID 3179455
(2S)-2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide
CID 40586564
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
CID 40586380
(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
CID 98088127
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 3174605
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-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088240
(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-fluorophenyl)acetamide
CID 98088238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide (CID 40645580) is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The canonical SMILES for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide is CC[C@H](C(=O)NCCC(C)C)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
The InChIKey is UMGQSNFWJGLXSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-6-20(25(33)26-12-11-17(2)3)30(15-19-8-7-13-36-19)23(32)16-31-28-24(27-29-31)18-9-10-21(34-4)22(14-18)35-5/h7-10,13-14,17,20H,6,11-12,15-16H2,1-5H3,(H,26,33)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide?
(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide has a molecular weight of 514.65 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 40645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).