(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C31H30N2O7 — CID 67707891

IUPAC(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2c(C#N)ccc(Oc3ccccc3C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C31H30N2O7/c1-30(2,3)40-29(37)33-31(28(35)36)16-15-22-21(18-32)13-14-26(24(22)17-31)39-25-12-8-7-11-23(25)27(34)38-19-20-9-5-4-6-10-20/h4-14H,15-17,19H2,1-3H3,(H,33,37)(H,35,36)/t31-/m0/s1
InChIKeyKXSZDRTZIYSBIX-HKBQPEDESA-N
MW542.59 g/mol
LogP5.54
Rot. Bonds7

About (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 67707891) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID67707891
Molecular FormulaC31H30N2O7
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2c(C#N)ccc(Oc3ccccc3C(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C31H30N2O7/c1-30(2,3)40-29(37)33-31(28(35)36)16-15-22-21(18-32)13-14-26(24(22)17-31)39-25-12-8-7-11-23(25)27(34)38-19-20-9-5-4-6-10-20/h4-14H,15-17,19H2,1-3H3,(H,33,37)(H,35,36)/t31-/m0/s1
InChIKeyKXSZDRTZIYSBIX-HKBQPEDESA-N
XLogP5.54
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
CID 139067888
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate
CID 67745268
(2S)-8-hydroxy-2-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54198997
[(2-methylpropan-2-yl)oxycarbonylamino] (2S)-8-(4-nitro-2-phenylmethoxycarbonylphenoxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22874482
[(2R)-8-[(3-amino-2-pyridinyl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalen-2-yl] benzyl carbonate
CID 67745280
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
CID 135742613
benzyl 2-cyano-5-fluorobenzoate
CID 172648964

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 67707891) is (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2c(C#N)ccc(Oc3ccccc3C(=O)OCc3ccccc3)c2C1.
What is the InChIKey of (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is KXSZDRTZIYSBIX-HKBQPEDESA-N. The full InChI is InChI=1S/C31H30N2O7/c1-30(2,3)40-29(37)33-31(28(35)36)16-15-22-21(18-32)13-14-26(24(22)17-31)39-25-12-8-7-11-23(25)27(34)38-19-20-9-5-4-6-10-20/h4-14H,15-17,19H2,1-3H3,(H,33,37)(H,35,36)/t31-/m0/s1.
What are the key properties of (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2-phenylmethoxycarbonylphenoxy)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 67707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).