ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate

About ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate (PubChem CID 90688418) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate
PubChem CID	90688418
Molecular Formula	C25H45N3O4
Molecular Weight	451.65 g/mol
Exact Mass	451.34
IUPAC Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate
SMILES	CCOC(=O)C(C)=C[C@H](C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
InChI	InChI=1S/C25H45N3O4/c1-10-17(3)20(16-18(4)24(31)32-11-2)28(9)23(30)21(25(5,6)7)26-22(29)19-14-12-13-15-27(19)8/h16-17,19-21H,10-15H2,1-9H3,(H,26,29)/t17?,19-,20-,21-/m1/s1
InChIKey	SXNAEWTXONBYMD-HCUUGGHISA-N
XLogP	3.38
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate (CID 90688418) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate?

The InChIKey is SXNAEWTXONBYMD-HCUUGGHISA-N. The full InChI is InChI=1S/C25H45N3O4/c1-10-17(3)20(16-18(4)24(31)32-11-2)28(9)23(30)21(25(5,6)7)26-22(29)19-14-12-13-15-27(19)8/h16-17,19-21H,10-15H2,1-9H3,(H,26,29)/t17?,19-,20-,21-/m1/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate?

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate has a molecular weight of 451.65 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate is sourced from PubChem (CID 90688418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).