(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide

C33H35N3O3 — CID 142256813

IUPAC(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
SMILESO=C(N[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CCc2ccccc2C1)C1=CC=C=C=C1
InChIInChI=1S/C33H35N3O3/c37-30(26-15-6-2-7-16-26)36-33(21-20-25-14-10-11-17-27(25)23-33)32(39)35-29(22-24-12-4-1-5-13-24)31(38)34-28-18-8-3-9-19-28/h1,4-6,10-17,28-29H,3,8-9,18-23H2,(H,34,38)(H,35,39)(H,36,37)/t29-,33-/m0/s1
InChIKeyQBIWUJXBNNRNCZ-ZQAZVOLISA-N
MW521.66 g/mol
LogP4.01
Rot. Bonds8

About (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide

(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide (PubChem CID 142256813) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
PubChem CID142256813
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
SMILESO=C(N[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CCc2ccccc2C1)C1=CC=C=C=C1
InChIInChI=1S/C33H35N3O3/c37-30(26-15-6-2-7-16-26)36-33(21-20-25-14-10-11-17-27(25)23-33)32(39)35-29(22-24-12-4-1-5-13-24)31(38)34-28-18-8-3-9-19-28/h1,4-6,10-17,28-29H,3,8-9,18-23H2,(H,34,38)(H,35,39)(H,36,37)/t29-,33-/m0/s1
InChIKeyQBIWUJXBNNRNCZ-ZQAZVOLISA-N
XLogP4.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide with MolForge

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Related Compounds

(2R)-2-benzamido-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 58928015
benzyl N-[(2R)-5-benzoyl-2-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]carbamate
CID 46863644
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
(4R)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-phenyl-5H-1,3-oxazole-4-carboxamide
CID 10550753
N-cyclopropyl-2-[[2-(1-hydroxycyclohexyl)acetyl]amino]-3-phenylpropanamide
CID 111332048
5-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(propanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 59978131
(2S)-N-cyclopropyl-2-[[(2R)-2-methylsulfanylpropanoyl]amino]-3-phenylpropanamide
CID 95291680
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
1-cyclohexyl-3-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 92881765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide?
The IUPAC name of (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide (CID 142256813) is (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide.
What is the SMILES notation for (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide?
The canonical SMILES for (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide is O=C(N[C@@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CCc2ccccc2C1)C1=CC=C=C=C1.
What is the InChIKey of (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide?
The InChIKey is QBIWUJXBNNRNCZ-ZQAZVOLISA-N. The full InChI is InChI=1S/C33H35N3O3/c37-30(26-15-6-2-7-16-26)36-33(21-20-25-14-10-11-17-27(25)23-33)32(39)35-29(22-24-12-4-1-5-13-24)31(38)34-28-18-8-3-9-19-28/h1,4-6,10-17,28-29H,3,8-9,18-23H2,(H,34,38)(H,35,39)(H,36,37)/t29-,33-/m0/s1.
What are the key properties of (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide?
(2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexa-1,3,4,5-tetraene-1-carbonylamino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide is sourced from PubChem (CID 142256813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).