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

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

ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate (PubChem CID 90972161) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
PubChem CID	90972161
Molecular Formula	C27H49N3O4
Molecular Weight	479.71 g/mol
Exact Mass	479.37
IUPAC Name	ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
SMILES	CCCC(C)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)OCC)C(C)C)C(C)C
InChI	InChI=1S/C27H49N3O4/c1-10-14-21(8)30-16-13-12-15-22(30)25(31)28-24(19(5)6)26(32)29(9)23(18(3)4)17-20(7)27(33)34-11-2/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/t21?,22-,23-,24+/m1/s1
InChIKey	JSTFAWHUOLBVHU-UUOMVCFKSA-N
XLogP	4.16
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	4.16
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-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate?

The IUPAC name of ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate (CID 90972161) is ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate.

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

The canonical SMILES for ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate is CCCC(C)N1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)OCC)C(C)C)C(C)C.

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

The InChIKey is JSTFAWHUOLBVHU-UUOMVCFKSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-10-14-21(8)30-16-13-12-15-22(30)25(31)28-24(19(5)6)26(32)29(9)23(18(3)4)17-20(7)27(33)34-11-2/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/t21?,22-,23-,24+/m1/s1.

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

ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.16, 12 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-[(2S)-3-methyl-2-[[(2R)-1-pentan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate is sourced from PubChem (CID 90972161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).