(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C33H42N4O3 — CID 10602593

IUPAC(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C33H42N4O3/c1-6-35-31(39)28(22-24-13-8-7-9-14-24)37(5)32(40)29(36(4)30(38)17-12-20-33(2,3)34)23-25-18-19-26-15-10-11-16-27(26)21-25/h7-19,21,28-29H,6,20,22-23,34H2,1-5H3,(H,35,39)/b17-12+/t28-,29-/m1/s1
InChIKeyKYGISGLSSAUUOY-XGWWGWHESA-N
MW542.72 g/mol
LogP4.10
Rot. Bonds12

About (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10602593) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10602593
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C33H42N4O3/c1-6-35-31(39)28(22-24-13-8-7-9-14-24)37(5)32(40)29(36(4)30(38)17-12-20-33(2,3)34)23-25-18-19-26-15-10-11-16-27(26)21-25/h7-19,21,28-29H,6,20,22-23,34H2,1-5H3,(H,35,39)/b17-12+/t28-,29-/m1/s1
InChIKeyKYGISGLSSAUUOY-XGWWGWHESA-N
XLogP4.10
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide with MolForge

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
Tabimorelin
CID 9810101
N-[1-[(1-amino-1-oxopropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 21881944
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(R)-naphthalen-2-yl(phenyl)methyl]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138063
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138064
Substituted Benzamide Derivative, 2
CID 44236114
Piperidine-4-carboxylic acid {(R)-1-[(R)-1-(carbamoylmethyl-phenethyl-carbamoyl)-2-naphthalen-2-yl-ethylcarbamoyl]-2-naphthalen-2-yl-ethyl}-amide
CID 9917957
N-[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9918769
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 10437444
(E)-5-amino-N-[(2R)-1-[[(2R)-1-(cyclopropylmethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 10745618
Tapi-0
CID 9955704

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10602593) is (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is KYGISGLSSAUUOY-XGWWGWHESA-N. The full InChI is InChI=1S/C33H42N4O3/c1-6-35-31(39)28(22-24-13-8-7-9-14-24)37(5)32(40)29(36(4)30(38)17-12-20-33(2,3)34)23-25-18-19-26-15-10-11-16-27(26)21-25/h7-19,21,28-29H,6,20,22-23,34H2,1-5H3,(H,35,39)/b17-12+/t28-,29-/m1/s1.
What are the key properties of (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 542.72 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2R)-1-[[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).