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

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91440681) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID	91440681
Molecular Formula	C30H47N3O4
Molecular Weight	513.72 g/mol
Exact Mass	513.36
IUPAC Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-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)C1C[C@H](c2ccccc2)CCN1C)C(C)(C)C
InChI	InChI=1S/C30H47N3O4/c1-10-37-29(36)21(4)18-24(20(2)3)33(9)28(35)26(30(5,6)7)31-27(34)25-19-23(16-17-32(25)8)22-14-12-11-13-15-22/h11-15,18,20,23-26H,10,16-17,19H2,1-9H3,(H,31,34)/t23-,24-,25?,26-/m1/s1
InChIKey	VDXLRNPLBMPGDI-RRPQGLSQSA-N
XLogP	4.39
TPSA	78.95 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	4.39
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-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91440681) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

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

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-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)C1C[C@H](c2ccccc2)CCN1C)C(C)(C)C.

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

The InChIKey is VDXLRNPLBMPGDI-RRPQGLSQSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-10-37-29(36)21(4)18-24(20(2)3)33(9)28(35)26(30(5,6)7)31-27(34)25-19-23(16-17-32(25)8)22-14-12-11-13-15-22/h11-15,18,20,23-26H,10,16-17,19H2,1-9H3,(H,31,34)/t23-,24-,25?,26-/m1/s1.

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 513.72 g/mol, XLogP of 4.39, 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-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91440681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).