(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

C38H51N5O3 — CID 59057068

IUPAC(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCN1CCCC1CCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C38H51N5O3/c1-38(2,39)22-11-18-35(44)42(4)34(27-29-19-20-30-15-9-10-16-31(30)25-29)37(46)43(5)33(26-28-13-7-6-8-14-28)36(45)40-23-21-32-17-12-24-41(32)3/h6-11,13-16,18-20,25,32-34H,12,17,21-24,26-27,39H2,1-5H3,(H,40,45)/b18-11+/t32?,33-,34-/m1/s1
InChIKeyKQNRXAWVZPMDKE-UTHOHUGVSA-N
MW625.86 g/mol
LogP4.56
Rot. Bonds14

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide

(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 59057068) has the molecular formula C38H51N5O3 and a molecular weight of 625.86 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
PubChem CID59057068
Molecular FormulaC38H51N5O3
Molecular Weight625.86 g/mol
Exact Mass625.40
IUPAC Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCN1CCCC1CCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C38H51N5O3/c1-38(2,39)22-11-18-35(44)42(4)34(27-29-19-20-30-15-9-10-16-31(30)25-29)37(46)43(5)33(26-28-13-7-6-8-14-28)36(45)40-23-21-32-17-12-24-41(32)3/h6-11,13-16,18-20,25,32-34H,12,17,21-24,26-27,39H2,1-5H3,(H,40,45)/b18-11+/t32?,33-,34-/m1/s1
InChIKeyKQNRXAWVZPMDKE-UTHOHUGVSA-N
XLogP4.56
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.86
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Tabimorelin
CID 9810101
(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
(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
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
N-{[(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}naphthalene-1-carboxamide
CID 25218683
(R)-N-isopropyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 45487774

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 59057068) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CN1CCCC1CCNC(=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,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The InChIKey is KQNRXAWVZPMDKE-UTHOHUGVSA-N. The full InChI is InChI=1S/C38H51N5O3/c1-38(2,39)22-11-18-35(44)42(4)34(27-29-19-20-30-15-9-10-16-31(30)25-29)37(46)43(5)33(26-28-13-7-6-8-14-28)36(45)40-23-21-32-17-12-24-41(32)3/h6-11,13-16,18-20,25,32-34H,12,17,21-24,26-27,39H2,1-5H3,(H,40,45)/b18-11+/t32?,33-,34-/m1/s1.
What are the key properties of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 625.86 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 59057068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).