ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C33H49N3O4 — CID 118715404

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C33H49N3O4/c1-12-40-31(39)22(4)19-26(21(2)3)36(11)30(38)28(32(5,6)7)35-29(37)27(34-10)33(8,9)25-18-17-23-15-13-14-16-24(23)20-25/h13-21,26-28,34H,12H2,1-11H3,(H,35,37)/b22-19+/t26-,27+,28-/m1/s1
InChIKeyDZSXHFLXTQQACG-VPYZQTPOSA-N
MW551.77 g/mol
LogP5.23
Rot. Bonds11

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 118715404) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID118715404
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1ccc2ccccc2c1)C(C)(C)C
InChIInChI=1S/C33H49N3O4/c1-12-40-31(39)22(4)19-26(21(2)3)36(11)30(38)28(32(5,6)7)35-29(37)27(34-10)33(8,9)25-18-17-23-15-13-14-16-24(23)20-25/h13-21,26-28,34H,12H2,1-11H3,(H,35,37)/b22-19+/t26-,27+,28-/m1/s1
InChIKeyDZSXHFLXTQQACG-VPYZQTPOSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 118715404) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]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)[C@H](NC)C(C)(C)c1ccc2ccccc2c1)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is DZSXHFLXTQQACG-VPYZQTPOSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-12-40-31(39)22(4)19-26(21(2)3)36(11)30(38)28(32(5,6)7)35-29(37)27(34-10)33(8,9)25-18-17-23-15-13-14-16-24(23)20-25/h13-21,26-28,34H,12H2,1-11H3,(H,35,37)/b22-19+/t26-,27+,28-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 551.77 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-naphthalen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 118715404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).