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

C40H54N4O3 — CID 11445085

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-phenylphenyl)methyl]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCc1ccc(-c2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C40H54N4O3/c1-27(2)33(25-28(3)36(45)42-26-29-21-23-31(24-22-29)30-17-13-11-14-18-30)44(10)38(47)35(39(4,5)6)43-37(46)34(41-9)40(7,8)32-19-15-12-16-20-32/h11-25,27,33-35,41H,26H2,1-10H3,(H,42,45)(H,43,46)/b28-25+/t33-,34-,35-/m1/s1
InChIKeyCKEMIYJHGIBYJA-KOBNTEELSA-N
MW638.90 g/mol
LogP6.50
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-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]hex-2-enamide (PubChem CID 11445085) has the molecular formula C40H54N4O3 and a molecular weight of 638.90 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-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]hex-2-enamide
PubChem CID11445085
Molecular FormulaC40H54N4O3
Molecular Weight638.90 g/mol
Exact Mass638.42
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-phenylphenyl)methyl]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCc1ccc(-c2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C40H54N4O3/c1-27(2)33(25-28(3)36(45)42-26-29-21-23-31(24-22-29)30-17-13-11-14-18-30)44(10)38(47)35(39(4,5)6)43-37(46)34(41-9)40(7,8)32-19-15-12-16-20-32/h11-25,27,33-35,41H,26H2,1-10H3,(H,42,45)(H,43,46)/b28-25+/t33-,34-,35-/m1/s1
InChIKeyCKEMIYJHGIBYJA-KOBNTEELSA-N
XLogP6.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]hex-2-enamide (CID 11445085) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]hex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NCc1ccc(-c2ccccc2)cc1)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-[(4-phenylphenyl)methyl]hex-2-enamide?
The InChIKey is CKEMIYJHGIBYJA-KOBNTEELSA-N. The full InChI is InChI=1S/C40H54N4O3/c1-27(2)33(25-28(3)36(45)42-26-29-21-23-31(24-22-29)30-17-13-11-14-18-30)44(10)38(47)35(39(4,5)6)43-37(46)34(41-9)40(7,8)32-19-15-12-16-20-32/h11-25,27,33-35,41H,26H2,1-10H3,(H,42,45)(H,43,46)/b28-25+/t33-,34-,35-/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-[(4-phenylphenyl)methyl]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-[(4-phenylphenyl)methyl]hex-2-enamide has a molecular weight of 638.90 g/mol, XLogP of 6.50, 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-[(4-phenylphenyl)methyl]hex-2-enamide is sourced from PubChem (CID 11445085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).