(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

C26H24Cl2FN3O4 — CID 57462315

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C26H24Cl2FN3O4/c27-19-12-17(29)13-20(28)23(19)32-26(36)30-21-11-16-9-5-4-8-15(16)10-18(21)24(33)31-22(25(34)35)14-6-2-1-3-7-14/h4-5,8-14,22H,1-3,6-7H2,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1
InChIKeyOQKRNCQAWNRSFF-QFIPXVFZSA-N
MW532.40 g/mol
LogP6.69
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 57462315) has the molecular formula C26H24Cl2FN3O4 and a molecular weight of 532.40 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID57462315
Molecular FormulaC26H24Cl2FN3O4
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C26H24Cl2FN3O4/c27-19-12-17(29)13-20(28)23(19)32-26(36)30-21-11-16-9-5-4-8-15(16)10-18(21)24(33)31-22(25(34)35)14-6-2-1-3-7-14/h4-5,8-14,22H,1-3,6-7H2,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1
InChIKeyOQKRNCQAWNRSFF-QFIPXVFZSA-N
XLogP6.69
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 56.69
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-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 57462315) is (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is OQKRNCQAWNRSFF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4/c27-19-12-17(29)13-20(28)23(19)32-26(36)30-21-11-16-9-5-4-8-15(16)10-18(21)24(33)31-22(25(34)35)14-6-2-1-3-7-14/h4-5,8-14,22H,1-3,6-7H2,(H,31,33)(H,34,35)(H2,30,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 532.40 g/mol, XLogP of 6.69, 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-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 57462315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).