ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate

About ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate (PubChem CID 90958135) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate
PubChem CID	90958135
Molecular Formula	C27H49N3O4
Molecular Weight	479.71 g/mol
Exact Mass	479.37
IUPAC Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate
SMILES	CCOC(=O)C(C)=C[C@H](C(C)C)N(CC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
InChI	InChI=1S/C27H49N3O4/c1-11-29(22(18(3)4)17-20(7)26(33)34-12-2)25(32)23(27(8,9)10)28-24(31)21-15-13-14-16-30(21)19(5)6/h17-19,21-23H,11-16H2,1-10H3,(H,28,31)/t21-,22-,23-/m1/s1
InChIKey	AJCOLACGRQWBRI-DNVJHFABSA-N
XLogP	4.16
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
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)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate (CID 90958135) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate.

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

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

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

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

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.16, 10 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-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90958135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).