(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

C26H25F2N3O4 — CID 44560950

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(F)cccc1F
InChIInChI=1S/C26H25F2N3O4/c27-19-11-6-12-20(28)23(19)31-26(35)29-21-14-17-10-5-4-9-16(17)13-18(21)24(32)30-22(25(33)34)15-7-2-1-3-8-15/h4-6,9-15,22H,1-3,7-8H2,(H,30,32)(H,33,34)(H2,29,31,35)/t22-/m0/s1
InChIKeyCAKSWDYCDXQKAB-QFIPXVFZSA-N
MW481.50 g/mol
LogP5.53
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 44560950) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID44560950
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(F)cccc1F
InChIInChI=1S/C26H25F2N3O4/c27-19-11-6-12-20(28)23(19)31-26(35)29-21-14-17-10-5-4-9-16(17)13-18(21)24(32)30-22(25(33)34)15-7-2-1-3-8-15/h4-6,9-15,22H,1-3,7-8H2,(H,30,32)(H,33,34)(H2,29,31,35)/t22-/m0/s1
InChIKeyCAKSWDYCDXQKAB-QFIPXVFZSA-N
XLogP5.53
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 44560950) is (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(F)cccc1F.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is CAKSWDYCDXQKAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c27-19-11-6-12-20(28)23(19)31-26(35)29-21-14-17-10-5-4-9-16(17)13-18(21)24(32)30-22(25(33)34)15-7-2-1-3-8-15/h4-6,9-15,22H,1-3,7-8H2,(H,30,32)(H,33,34)(H2,29,31,35)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 481.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[(2,6-difluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 44560950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).