methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate

C31H37N3O4 — CID 90700745

About methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate

methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate (PubChem CID 90700745) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
• PubChem CID: 90700745
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
• SMILES: CCCCc1ccc(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)OC)C2CCCCC2)cc1
• InChI: InChI=1S/C31H37N3O4/c1-3-4-10-21-15-17-25(18-16-21)32-31(37)33-27-20-24-14-9-8-13-23(24)19-26(27)29(35)34-28(30(36)38-2)22-11-6-5-7-12-22/h8-9,13-20,22,28H,3-7,10-12H2,1-2H3,(H,34,35)(H2,32,33,37)/t28-/m0/s1
• InChIKey: LDCINCLVPIYAHU-NDEPHWFRSA-N
• XLogP: 6.68
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate?

The IUPAC name of methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate (CID 90700745) is methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate.

What is the SMILES notation for methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate?

The canonical SMILES for methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate is CCCCc1ccc(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)OC)C2CCCCC2)cc1.

What is the InChIKey of methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate?

The InChIKey is LDCINCLVPIYAHU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-3-4-10-21-15-17-25(18-16-21)32-31(37)33-27-20-24-14-9-8-13-23(24)19-26(27)29(35)34-28(30(36)38-2)22-11-6-5-7-12-22/h8-9,13-20,22,28H,3-7,10-12H2,1-2H3,(H,34,35)(H2,32,33,37)/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate?

methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate has a molecular weight of 515.65 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate is sourced from PubChem (CID 90700745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).