ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C27H49N3O4 — CID 91043529

IUPACethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C1CCCCN1C(C)CC
InChIInChI=1S/C27H49N3O4/c1-10-21(8)30-15-13-12-14-23(30)25(31)28-22(16-18(3)4)26(32)29(9)24(19(5)6)17-20(7)27(33)34-11-2/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/t21?,22-,23?,24+/m0/s1
InChIKeyOBDJFYODXFFFKL-UEUFPXFLSA-N
MW479.71 g/mol
LogP4.16
Rot. Bonds12

About ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91043529) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID91043529
Molecular FormulaC27H49N3O4
Molecular Weight479.71 g/mol
Exact Mass479.37
IUPAC Nameethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C1CCCCN1C(C)CC
InChIInChI=1S/C27H49N3O4/c1-10-21(8)30-15-13-12-14-23(30)25(31)28-22(16-18(3)4)26(32)29(9)24(19(5)6)17-20(7)27(33)34-11-2/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/t21?,22-,23?,24+/m0/s1
InChIKeyOBDJFYODXFFFKL-UEUFPXFLSA-N
XLogP4.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.16
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

(E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650541
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,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836
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-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,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)-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 (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
1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 71099424

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91043529) is ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C1CCCCN1C(C)CC.
What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is OBDJFYODXFFFKL-UEUFPXFLSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-10-21(8)30-15-13-12-14-23(30)25(31)28-22(16-18(3)4)26(32)29(9)24(19(5)6)17-20(7)27(33)34-11-2/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/t21?,22-,23?,24+/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91043529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).