tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C41H57N9O6 — CID 118706268

IUPACtert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H57N9O6/c1-41(2,3)56-40(54)49-33(20-28-23-43-35(45-28)25-13-7-5-8-14-25)38(52)47-32(19-27-22-42-31-18-12-11-17-30(27)31)37(51)48-34(39(53)50-55-4)21-29-24-44-36(46-29)26-15-9-6-10-16-26/h11-12,17-18,22-26,32-34,42H,5-10,13-16,19-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)(H,48,51)(H,49,54)(H,50,53)/t32-,33-,34-/m0/s1
InChIKeyAJDQNFIFEWLUPF-AFEGWXKPSA-N
MW771.96 g/mol
LogP5.28
Rot. Bonds15

About tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118706268) has the molecular formula C41H57N9O6 and a molecular weight of 771.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID118706268
Molecular FormulaC41H57N9O6
Molecular Weight771.96 g/mol
Exact Mass771.44
IUPAC Nametert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H57N9O6/c1-41(2,3)56-40(54)49-33(20-28-23-43-35(45-28)25-13-7-5-8-14-25)38(52)47-32(19-27-22-42-31-18-12-11-17-30(27)31)37(51)48-34(39(53)50-55-4)21-29-24-44-36(46-29)26-15-9-6-10-16-26/h11-12,17-18,22-26,32-34,42H,5-10,13-16,19-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)(H,48,51)(H,49,54)(H,50,53)/t32-,33-,34-/m0/s1
InChIKeyAJDQNFIFEWLUPF-AFEGWXKPSA-N
XLogP5.28
TPSA208.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 55.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

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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
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tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 44597947
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126339259
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CID 14462471
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
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CID 118706270
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 118706268) is tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AJDQNFIFEWLUPF-AFEGWXKPSA-N. The full InChI is InChI=1S/C41H57N9O6/c1-41(2,3)56-40(54)49-33(20-28-23-43-35(45-28)25-13-7-5-8-14-25)38(52)47-32(19-27-22-42-31-18-12-11-17-30(27)31)37(51)48-34(39(53)50-55-4)21-29-24-44-36(46-29)26-15-9-6-10-16-26/h11-12,17-18,22-26,32-34,42H,5-10,13-16,19-21H2,1-4H3,(H,43,45)(H,44,46)(H,47,52)(H,48,51)(H,49,54)(H,50,53)/t32-,33-,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 771.96 g/mol, XLogP of 5.28, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-[[(2S)-1-[[(2S)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118706268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).