(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid

C34H39N3O6 — CID 57423425

IUPAC(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)ccc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C34H39N3O6/c1-20-16-21(2)30(22(3)17-20)36-33(41)35-27-18-23(24-11-13-28-29(19-24)43-15-14-42-28)10-12-26(27)31(38)37-34(4,32(39)40)25-8-6-5-7-9-25/h10-13,16-19,25H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41)/t34-/m0/s1
InChIKeyPUBAVMNQPCCIFQ-UMSFTDKQSA-N
MW585.70 g/mol
LogP6.85
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid

(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid (PubChem CID 57423425) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid
PubChem CID57423425
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Name(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)ccc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C34H39N3O6/c1-20-16-21(2)30(22(3)17-20)36-33(41)35-27-18-23(24-11-13-28-29(19-24)43-15-14-42-28)10-12-26(27)31(38)37-34(4,32(39)40)25-8-6-5-7-9-25/h10-13,16-19,25H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41)/t34-/m0/s1
InChIKeyPUBAVMNQPCCIFQ-UMSFTDKQSA-N
XLogP6.85
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid (CID 57423425) is (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)ccc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid?
The InChIKey is PUBAVMNQPCCIFQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-20-16-21(2)30(22(3)17-20)36-33(41)35-27-18-23(24-11-13-28-29(19-24)43-15-14-42-28)10-12-26(27)31(38)37-34(4,32(39)40)25-8-6-5-7-9-25/h10-13,16-19,25H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41)/t34-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid?
(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid has a molecular weight of 585.70 g/mol, XLogP of 6.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57423425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).