ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

About ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91613355) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID	91613355
Molecular Formula	C25H45N3O4
Molecular Weight	451.65 g/mol
Exact Mass	451.34
IUPAC Name	ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILES	CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H](C)CN1C)C(C)(C)C
InChI	InChI=1S/C25H45N3O4/c1-11-32-24(31)18(5)14-20(16(2)3)28(10)23(30)21(25(6,7)8)26-22(29)19-13-12-17(4)15-27(19)9/h14,16-17,19-21H,11-13,15H2,1-10H3,(H,26,29)/t17-,19-,20+,21+/m0/s1
InChIKey	IXDRDLLZULEKKO-MJUUVYJYSA-N
XLogP	3.24
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	3.24
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)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91613355) is ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H](C)CN1C)C(C)(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is IXDRDLLZULEKKO-MJUUVYJYSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-11-32-24(31)18(5)14-20(16(2)3)28(10)23(30)21(25(6,7)8)26-22(29)19-13-12-17(4)15-27(19)9/h14,16-17,19-21H,11-13,15H2,1-10H3,(H,26,29)/t17-,19-,20+,21+/m0/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 451.65 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91613355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).