(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide

C35H52N4O3 — CID 10370927

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H52N4O3/c1-24(2)28(23-25(3)31(40)37-22-21-26-17-13-11-14-18-26)39(10)33(42)30(34(4,5)6)38-32(41)29(36-9)35(7,8)27-19-15-12-16-20-27/h11-20,23-24,28-30,36H,21-22H2,1-10H3,(H,37,40)(H,38,41)/b25-23+/t28-,29-,30-/m1/s1
InChIKeyLKJHQAHXFVWIMK-GQOIUCMHSA-N
MW576.83 g/mol
LogP4.87
Rot. Bonds13

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide (PubChem CID 10370927) has the molecular formula C35H52N4O3 and a molecular weight of 576.83 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide
PubChem CID10370927
Molecular FormulaC35H52N4O3
Molecular Weight576.83 g/mol
Exact Mass576.40
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C35H52N4O3/c1-24(2)28(23-25(3)31(40)37-22-21-26-17-13-11-14-18-26)39(10)33(42)30(34(4,5)6)38-32(41)29(36-9)35(7,8)27-19-15-12-16-20-27/h11-20,23-24,28-30,36H,21-22H2,1-10H3,(H,37,40)(H,38,41)/b25-23+/t28-,29-,30-/m1/s1
InChIKeyLKJHQAHXFVWIMK-GQOIUCMHSA-N
XLogP4.87
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide with MolForge

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Related Compounds

Gramicidin S
CID 73357
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CID 6918637
Tabimorelin
CID 9810101
Tentoxin
CID 5281143
Pexiganan
CID 16132253
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
Almiramide B
CID 46237303
Leucyl-phenylalanine amide
CID 3082491
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
Phenylalanylphenylalanylamide
CID 85169
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide (CID 10370927) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide?
The InChIKey is LKJHQAHXFVWIMK-GQOIUCMHSA-N. The full InChI is InChI=1S/C35H52N4O3/c1-24(2)28(23-25(3)31(40)37-22-21-26-17-13-11-14-18-26)39(10)33(42)30(34(4,5)6)38-32(41)29(36-9)35(7,8)27-19-15-12-16-20-27/h11-20,23-24,28-30,36H,21-22H2,1-10H3,(H,37,40)(H,38,41)/b25-23+/t28-,29-,30-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide has a molecular weight of 576.83 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(2-phenylethyl)hex-2-enamide is sourced from PubChem (CID 10370927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).