ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate

About ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate (PubChem CID 90806802) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate.

Molecular Properties

Compound Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
PubChem CID	90806802
Molecular Formula	C28H45N3O4
Molecular Weight	487.69 g/mol
Exact Mass	487.34
IUPAC Name	ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
SMILES	CCOC(=O)C(C)=C[C@H](CC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C
InChI	InChI=1S/C28H45N3O4/c1-11-21(18-19(3)26(34)35-12-2)31(10)25(33)23(27(4,5)6)30-24(32)22(29-9)28(7,8)20-16-14-13-15-17-20/h13-18,21-23,29H,11-12H2,1-10H3,(H,30,32)/t21-,22?,23+/m0/s1
InChIKey	PPIFLAXJPFNWFL-OCESARCHSA-N
XLogP	3.83
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate (CID 90806802) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate is CCOC(=O)C(C)=C[C@H](CC)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?

The InChIKey is PPIFLAXJPFNWFL-OCESARCHSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-11-21(18-19(3)26(34)35-12-2)31(10)25(33)23(27(4,5)6)30-24(32)22(29-9)28(7,8)20-16-14-13-15-17-20/h13-18,21-23,29H,11-12H2,1-10H3,(H,30,32)/t21-,22?,23+/m0/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate?

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate has a molecular weight of 487.69 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 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-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate is sourced from PubChem (CID 90806802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).