ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H39N3O4 — CID 142813710

IUPACethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1Cc2ccccc2N1)C(C)(C)C
InChIInChI=1S/C26H39N3O4/c1-9-33-25(32)17(4)14-21(16(2)3)29(8)24(31)22(26(5,6)7)28-23(30)20-15-18-12-10-11-13-19(18)27-20/h10-14,16,20-22,27H,9,15H2,1-8H3,(H,28,30)/b17-14+/t20?,21-,22?/m1/s1
InChIKeyDNIYIGIRDLCDIU-LBICDTTNSA-N
MW457.62 g/mol
LogP3.55
Rot. Bonds8

About ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142813710) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID142813710
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nameethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1Cc2ccccc2N1)C(C)(C)C
InChIInChI=1S/C26H39N3O4/c1-9-33-25(32)17(4)14-21(16(2)3)29(8)24(31)22(26(5,6)7)28-23(30)20-15-18-12-10-11-13-19(18)27-20/h10-14,16,20-22,27H,9,15H2,1-8H3,(H,28,30)/b17-14+/t20?,21-,22?/m1/s1
InChIKeyDNIYIGIRDLCDIU-LBICDTTNSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-5-[[(2S)-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-3,6-dimethylhept-3-enoic acid
CID 59671887
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91386715
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 66595387
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(4R)-1-methyl-4-phenylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91440681
ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 143024010
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[(2S)-2-[[(2S,5S)-1,5-dimethylpiperidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91613355
ethyl (4S)-4-[[(2S)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E)-4-[[2-[[2-cyclopropyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814186
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10326478

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142813710) is ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-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(NC(=O)C1Cc2ccccc2N1)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is DNIYIGIRDLCDIU-LBICDTTNSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-9-33-25(32)17(4)14-21(16(2)3)29(8)24(31)22(26(5,6)7)28-23(30)20-15-18-12-10-11-13-19(18)27-20/h10-14,16,20-22,27H,9,15H2,1-8H3,(H,28,30)/b17-14+/t20?,21-,22?/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 457.62 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[2-(2,3-dihydro-1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142813710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).