4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid

C25H34N8O5 — CID 18313866

IUPAC4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid
SMILESCOc1cccnc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)N2CN(CCCC(=O)O)N=N2)cc1
InChIInChI=1S/C25H34N8O5/c1-17(2)14-21(33-16-32(30-31-33)13-5-7-23(35)36)28-22(34)15-18-8-10-19(11-9-18)27-25(37)29-24-20(38-3)6-4-12-26-24/h4,6,8-12,17,21H,5,7,13-16H2,1-3H3,(H,28,34)(H,35,36)(H2,26,27,29,37)
InChIKeyOMINHUFLHSMCGZ-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.49
Rot. Bonds13

About 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid

4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid (PubChem CID 18313866) has the molecular formula C25H34N8O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid
PubChem CID18313866
Molecular FormulaC25H34N8O5
Molecular Weight526.60 g/mol
Exact Mass526.27
IUPAC Name4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid
SMILESCOc1cccnc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)N2CN(CCCC(=O)O)N=N2)cc1
InChIInChI=1S/C25H34N8O5/c1-17(2)14-21(33-16-32(30-31-33)13-5-7-23(35)36)28-22(34)15-18-8-10-19(11-9-18)27-25(37)29-24-20(38-3)6-4-12-26-24/h4,6,8-12,17,21H,5,7,13-16H2,1-3H3,(H,28,34)(H,35,36)(H2,26,27,29,37)
InChIKeyOMINHUFLHSMCGZ-UHFFFAOYSA-N
XLogP3.49
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 159320294
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313793
3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
CID 18313929
3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid
CID 54430443
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
2-(4-methoxyphenyl)-N-[3-methyl-1-(3-methylimidazo[4,5-b]pyridin-2-yl)butyl]acetamide
CID 110219032
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid (CID 18313866) is 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid is COc1cccnc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)N2CN(CCCC(=O)O)N=N2)cc1.
What is the InChIKey of 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid?
The InChIKey is OMINHUFLHSMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O5/c1-17(2)14-21(33-16-32(30-31-33)13-5-7-23(35)36)28-22(34)15-18-8-10-19(11-9-18)27-25(37)29-24-20(38-3)6-4-12-26-24/h4,6,8-12,17,21H,5,7,13-16H2,1-3H3,(H,28,34)(H,35,36)(H2,26,27,29,37).
What are the key properties of 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid?
4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid has a molecular weight of 526.60 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 18313866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).