ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H45N3O4 — CID 90968833

IUPACethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C1CC1)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-9-33-25(32)18(4)16-21(17(2)3)28(8)24(31)22(26(5,6)7)27-23(30)20-12-10-11-15-29(20)19-13-14-19/h16-17,19-22H,9-15H2,1-8H3,(H,27,30)/t20?,21-,22-/m1/s1
InChIKeyQZSOZKGSJCKIFN-HRUVVLKGSA-N
MW463.66 g/mol
LogP3.53
Rot. Bonds9

About ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 90968833) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID90968833
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Nameethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C1CC1)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-9-33-25(32)18(4)16-21(17(2)3)28(8)24(31)22(26(5,6)7)27-23(30)20-12-10-11-15-29(20)19-13-14-19/h16-17,19-22H,9-15H2,1-8H3,(H,27,30)/t20?,21-,22-/m1/s1
InChIKeyQZSOZKGSJCKIFN-HRUVVLKGSA-N
XLogP3.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 53.53
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,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 (4S)-4-[[(2S)-2-[[(2S)-1-tert-butylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90887797
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
(E,4S)-4-[[2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 142813371
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90783784
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650178
(4S)-4-[[(2S)-2-[(1-cyclopentylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90899725
tert-butyl 2-[[1-[[(E)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 66595504
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123417585
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate
CID 90688418
lithium;(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate;hydroxide
CID 162265478

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 90968833) is ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-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)C1CCCCN1C1CC1)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is QZSOZKGSJCKIFN-HRUVVLKGSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-9-33-25(32)18(4)16-21(17(2)3)28(8)24(31)22(26(5,6)7)27-23(30)20-12-10-11-15-29(20)19-13-14-19/h16-17,19-22H,9-15H2,1-8H3,(H,27,30)/t20?,21-,22-/m1/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (4S)-4-[[(2S)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 463.66 g/mol, XLogP of 3.53, 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)-2-[(1-cyclopropylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90968833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).