3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid

C27H34N4O5S — CID 122588090

IUPAC3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid
SMILESCCCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCSC(O)(O)C1
InChIInChI=1S/C27H34N4O5S/c1-4-12-31(21-11-13-37-27(35,36)15-21)23-10-7-19(26(2,3)16-24(32)33)14-22(23)30-25(34)29-20-8-5-18(17-28)6-9-20/h5-10,14,21,35-36H,4,11-13,15-16H2,1-3H3,(H,32,33)(H2,29,30,34)
InChIKeyKGHDHMALIDUEAE-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.70
Rot. Bonds9

About 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid

3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid (PubChem CID 122588090) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid
PubChem CID122588090
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid
SMILESCCCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCSC(O)(O)C1
InChIInChI=1S/C27H34N4O5S/c1-4-12-31(21-11-13-37-27(35,36)15-21)23-10-7-19(26(2,3)16-24(32)33)14-22(23)30-25(34)29-20-8-5-18(17-28)6-9-20/h5-10,14,21,35-36H,4,11-13,15-16H2,1-3H3,(H,32,33)(H2,29,30,34)
InChIKeyKGHDHMALIDUEAE-UHFFFAOYSA-N
XLogP4.70
TPSA145.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid (CID 122588090) is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid is CCCN(c1ccc(C(C)(C)CC(=O)O)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCSC(O)(O)C1.
What is the InChIKey of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid?
The InChIKey is KGHDHMALIDUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-4-12-31(21-11-13-37-27(35,36)15-21)23-10-7-19(26(2,3)16-24(32)33)14-22(23)30-25(34)29-20-8-5-18(17-28)6-9-20/h5-10,14,21,35-36H,4,11-13,15-16H2,1-3H3,(H,32,33)(H2,29,30,34).
What are the key properties of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid?
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.70, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 122588090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).