ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate

C27H40N4O6S — CID 54105178

IUPACethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N4O6S/c1-8-36-23(33)20(13-14-38-7)29-22(32)21(15-17-16-28-19-12-10-9-11-18(17)19)30-24(34)27(5,6)31-25(35)37-26(2,3)4/h9-12,16,20-21,28H,8,13-15H2,1-7H3,(H,29,32)(H,30,34)(H,31,35)/t20-,21?/m0/s1
InChIKeyNDFZTKDTHPYNAI-BGERDNNASA-N
MW548.71 g/mol
LogP3.30
Rot. Bonds12

About ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 54105178) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID54105178
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Nameethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H40N4O6S/c1-8-36-23(33)20(13-14-38-7)29-22(32)21(15-17-16-28-19-12-10-9-11-18(17)19)30-24(34)27(5,6)31-25(35)37-26(2,3)4/h9-12,16,20-21,28H,8,13-15H2,1-7H3,(H,29,32)(H,30,34)(H,31,35)/t20-,21?/m0/s1
InChIKeyNDFZTKDTHPYNAI-BGERDNNASA-N
XLogP3.30
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

tert-butyl N-[1-[[(2R)-1-[[(1S)-1-(ethoxycarbonylamino)-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10963158
tert-butyl N-[1-[[(2R)-1-[[(1S)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 10886330
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237690
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131713792
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
ethyl 2-[5-[[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-1H-imidazol-2-yl]-2-naphthalen-2-ylacetate
CID 20598862
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate (CID 54105178) is ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NDFZTKDTHPYNAI-BGERDNNASA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-8-36-23(33)20(13-14-38-7)29-22(32)21(15-17-16-28-19-12-10-9-11-18(17)19)30-24(34)27(5,6)31-25(35)37-26(2,3)4/h9-12,16,20-21,28H,8,13-15H2,1-7H3,(H,29,32)(H,30,34)(H,31,35)/t20-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 548.71 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54105178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).