ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate

C24H43N3O4 — CID 91465722

IUPACethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)C(C)=CC(CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C24H43N3O4/c1-9-19(15-18(7)24(30)31-10-2)26(8)23(29)21(16(3)4)25-22(28)20-13-11-12-14-27(20)17(5)6/h15-17,19-21H,9-14H2,1-8H3,(H,25,28)/t19?,20-,21+/m1/s1
InChIKeyRNMXAQPYNNZACE-JUODMZLFSA-N
MW437.63 g/mol
LogP3.14
Rot. Bonds10

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

ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate (PubChem CID 91465722) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
PubChem CID91465722
Molecular FormulaC24H43N3O4
Molecular Weight437.63 g/mol
Exact Mass437.33
IUPAC Nameethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)C(C)=CC(CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C24H43N3O4/c1-9-19(15-18(7)24(30)31-10-2)26(8)23(29)21(16(3)4)25-22(28)20-13-11-12-14-27(20)17(5)6/h15-17,19-21H,9-14H2,1-8H3,(H,25,28)/t19?,20-,21+/m1/s1
InChIKeyRNMXAQPYNNZACE-JUODMZLFSA-N
XLogP3.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate
CID 59234351
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
CID 91305002
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoate
CID 91397151
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
CID 58650504
ethyl (E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836
ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90813268
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhept-2-enoate
CID 21031916
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 91538257
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
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
CID 58649889
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate (CID 91465722) is ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate is CCOC(=O)C(C)=CC(CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C.
What is the InChIKey of ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate?
The InChIKey is RNMXAQPYNNZACE-JUODMZLFSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-9-19(15-18(7)24(30)31-10-2)26(8)23(29)21(16(3)4)25-22(28)20-13-11-12-14-27(20)17(5)6/h15-17,19-21H,9-14H2,1-8H3,(H,25,28)/t19?,20-,21+/m1/s1.
What are the key properties of ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate?
ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate has a molecular weight of 437.63 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate is sourced from PubChem (CID 91465722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).