(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C31H50N4O4 — CID 11273805

IUPAC(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C31H50N4O4/c1-21(2)24(20-22(3)28(37)35-16-18-39-19-17-35)34(10)29(38)26(30(4,5)6)33-27(36)25(32-9)31(7,8)23-14-12-11-13-15-23/h11-15,20-21,24-26,32H,16-19H2,1-10H3,(H,33,36)/b22-20+/t24-,25-,26-/m1/s1
InChIKeyCPIVWYXQHLMZSJ-FJYXNKMESA-N
MW542.77 g/mol
LogP3.37
Rot. Bonds10

About (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11273805) has the molecular formula C31H50N4O4 and a molecular weight of 542.77 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID11273805
Molecular FormulaC31H50N4O4
Molecular Weight542.77 g/mol
Exact Mass542.38
IUPAC Name(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C31H50N4O4/c1-21(2)24(20-22(3)28(37)35-16-18-39-19-17-35)34(10)29(38)26(30(4,5)6)33-27(36)25(32-9)31(7,8)23-14-12-11-13-15-23/h11-15,20-21,24-26,32H,16-19H2,1-10H3,(H,33,36)/b22-20+/t24-,25-,26-/m1/s1
InChIKeyCPIVWYXQHLMZSJ-FJYXNKMESA-N
XLogP3.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.77
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11273805) is (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCOCC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is CPIVWYXQHLMZSJ-FJYXNKMESA-N. The full InChI is InChI=1S/C31H50N4O4/c1-21(2)24(20-22(3)28(37)35-16-18-39-19-17-35)34(10)29(38)26(30(4,5)6)33-27(36)25(32-9)31(7,8)23-14-12-11-13-15-23/h11-15,20-21,24-26,32H,16-19H2,1-10H3,(H,33,36)/b22-20+/t24-,25-,26-/m1/s1.
What are the key properties of (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
(2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 542.77 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-2,5-dimethyl-6-morpholin-4-yl-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11273805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).