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

C36H46N4O4 — CID 10675061

IUPAC(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C36H46N4O4/c1-36(2,37)20-10-17-33(41)39(3)32(24-27-18-19-28-14-8-9-15-29(28)22-27)35(43)40(4)31(23-26-12-6-5-7-13-26)34(42)38-25-30-16-11-21-44-30/h5-10,12-15,17-19,22,30-32H,11,16,20-21,23-25,37H2,1-4H3,(H,38,42)/b17-10+/t30?,31-,32-/m1/s1
InChIKeyRZBXAFOFICUSBO-QBJYBSHMSA-N
MW598.79 g/mol
LogP4.26
Rot. Bonds13

About (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (PubChem CID 10675061) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
PubChem CID10675061
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C36H46N4O4/c1-36(2,37)20-10-17-33(41)39(3)32(24-27-18-19-28-14-8-9-15-29(28)22-27)35(43)40(4)31(23-26-12-6-5-7-13-26)34(42)38-25-30-16-11-21-44-30/h5-10,12-15,17-19,22,30-32H,11,16,20-21,23-25,37H2,1-4H3,(H,38,42)/b17-10+/t30?,31-,32-/m1/s1
InChIKeyRZBXAFOFICUSBO-QBJYBSHMSA-N
XLogP4.26
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide (CID 10675061) is (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide?
The InChIKey is RZBXAFOFICUSBO-QBJYBSHMSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-36(2,37)20-10-17-33(41)39(3)32(24-27-18-19-28-14-8-9-15-29(28)22-27)35(43)40(4)31(23-26-12-6-5-7-13-26)34(42)38-25-30-16-11-21-44-30/h5-10,12-15,17-19,22,30-32H,11,16,20-21,23-25,37H2,1-4H3,(H,38,42)/b17-10+/t30?,31-,32-/m1/s1.
What are the key properties of (E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-1-(oxolan-2-ylmethylamino)-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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide has a molecular weight of 598.79 g/mol, XLogP of 4.26, 13 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-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide is sourced from PubChem (CID 10675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).