3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid

C27H32N4O5S — CID 130297705

IUPAC3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid
SMILESCC(Nc1ccc(C(CC(=O)O)C2CC2)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C27H32N4O5S/c1-17(19-10-12-37(35,36)13-11-19)29-24-9-6-21(23(15-26(32)33)20-4-5-20)14-25(24)31-27(34)30-22-7-2-18(16-28)3-8-22/h2-3,6-9,14,17,19-20,23,29H,4-5,10-13,15H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyVNYTWKBEVULWFD-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.80
Rot. Bonds9

About 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid

3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 130297705) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid
PubChem CID130297705
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid
SMILESCC(Nc1ccc(C(CC(=O)O)C2CC2)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C27H32N4O5S/c1-17(19-10-12-37(35,36)13-11-19)29-24-9-6-21(23(15-26(32)33)20-4-5-20)14-25(24)31-27(34)30-22-7-2-18(16-28)3-8-22/h2-3,6-9,14,17,19-20,23,29H,4-5,10-13,15H2,1H3,(H,32,33)(H2,30,31,34)
InChIKeyVNYTWKBEVULWFD-UHFFFAOYSA-N
XLogP4.80
TPSA148.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
2-[(4-cyanophenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62695579
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
1-(4-cyanophenyl)-3-(1-piperidin-3-ylethyl)urea
CID 62047244
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 174221514
3-[4-[cyclopropyl(phenyl)methoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 90458836
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
(2R)-2-acetamido-N-(4-cyanophenyl)-2-cyclopentylacetamide
CID 25469679
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
3-amino-4-(4-cyanoanilino)-4-oxobutanoic acid
CID 14479137

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid (CID 130297705) is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid is CC(Nc1ccc(C(CC(=O)O)C2CC2)cc1NC(=O)Nc1ccc(C#N)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is VNYTWKBEVULWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-17(19-10-12-37(35,36)13-11-19)29-24-9-6-21(23(15-26(32)33)20-4-5-20)14-25(24)31-27(34)30-22-7-2-18(16-28)3-8-22/h2-3,6-9,14,17,19-20,23,29H,4-5,10-13,15H2,1H3,(H,32,33)(H2,30,31,34).
What are the key properties of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 524.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 130297705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).