ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate

About ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate

ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate (PubChem CID 91305002) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
PubChem CID	91305002
Molecular Formula	C26H47N3O4
Molecular Weight	465.68 g/mol
Exact Mass	465.36
IUPAC Name	ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
SMILES	CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@H]1CCCCN1C(C)C)[C@H](C)CC
InChI	InChI=1S/C26H47N3O4/c1-10-19(7)23(27-24(30)21-14-12-13-15-29(21)18(5)6)25(31)28(9)22(17(3)4)16-20(8)26(32)33-11-2/h16-19,21-23H,10-15H2,1-9H3,(H,27,30)/t19-,21-,22-,23-/m1/s1
InChIKey	BRKFLCFBTOCNSV-JMJGKCIBSA-N
XLogP	3.77
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	3.77
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)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate?

The IUPAC name of ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate (CID 91305002) is ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate.

What is the SMILES notation for ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate?

The canonical SMILES for ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@H]1CCCCN1C(C)C)[C@H](C)CC.

What is the InChIKey of ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate?

The InChIKey is BRKFLCFBTOCNSV-JMJGKCIBSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-10-19(7)23(27-24(30)21-14-12-13-15-29(21)18(5)6)25(31)28(9)22(17(3)4)16-20(8)26(32)33-11-2/h16-19,21-23H,10-15H2,1-9H3,(H,27,30)/t19-,21-,22-,23-/m1/s1.

What are the key properties of ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate?

ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate has a molecular weight of 465.68 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate is sourced from PubChem (CID 91305002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).