N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide

C36H33N3O3 — CID 101018812

IUPACN-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N/C(=C\c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C36H33N3O3/c1-24(2)22-32(38-34(40)30-20-10-16-26-14-6-8-18-28(26)30)35(41)39-33(23-25-12-4-3-5-13-25)36(42)37-31-21-11-17-27-15-7-9-19-29(27)31/h3-21,23-24,32H,22H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-23-/t32-/m0/s1
InChIKeyZTGZGARAVLNTKD-RPEVQSIVSA-N
MW555.68 g/mol
LogP6.93
Rot. Bonds9

About N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide

N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide (PubChem CID 101018812) has the molecular formula C36H33N3O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide
PubChem CID101018812
Molecular FormulaC36H33N3O3
Molecular Weight555.68 g/mol
Exact Mass555.25
IUPAC NameN-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N/C(=C\c1ccccc1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C36H33N3O3/c1-24(2)22-32(38-34(40)30-20-10-16-26-14-6-8-18-28(26)30)35(41)39-33(23-25-12-4-3-5-13-25)36(42)37-31-21-11-17-27-15-7-9-19-29(27)31/h3-21,23-24,32H,22H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-23-/t32-/m0/s1
InChIKeyZTGZGARAVLNTKD-RPEVQSIVSA-N
XLogP6.93
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[(E)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]propanamide
CID 18859812
N-[4-methyl-1-oxo-1-(2-phenoxyanilino)pentan-2-yl]naphthalene-1-carboxamide
CID 169183122
N-[(Z)-3-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19715532
N-[(E)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1218137
N-[(Z)-1-(4-methoxyphenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2189607
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 132968572
4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 102017188
(2R)-2-[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]-4-methylpentanoic acid
CID 2297740
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylpentanoate
CID 7324020

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide (CID 101018812) is N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide is CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N/C(=C\c1ccccc1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide?
The InChIKey is ZTGZGARAVLNTKD-RPEVQSIVSA-N. The full InChI is InChI=1S/C36H33N3O3/c1-24(2)22-32(38-34(40)30-20-10-16-26-14-6-8-18-28(26)30)35(41)39-33(23-25-12-4-3-5-13-25)36(42)37-31-21-11-17-27-15-7-9-19-29(27)31/h3-21,23-24,32H,22H2,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-23-/t32-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide?
N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(Z)-3-(naphthalen-1-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 101018812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).