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

C47H61N9O5 — CID 118706071

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C47H61N9O5/c1-47(2,3)61-46(60)56-40(25-35-29-50-42(53-35)32-19-11-6-12-20-32)45(59)54-38(23-33-27-48-37-22-14-13-21-36(33)37)44(58)55-39(43(57)51-26-30-15-7-4-8-16-30)24-34-28-49-41(52-34)31-17-9-5-10-18-31/h4,7-8,13-16,21-22,27-29,31-32,38-40,48H,5-6,9-12,17-20,23-26H2,1-3H3,(H,49,52)(H,50,53)(H,51,57)(H,54,59)(H,55,58)(H,56,60)/t38-,39-,40-/m0/s1
InChIKeyFWPMHTAWTCEQOF-MXVPUGLGSA-N
MW832.06 g/mol
LogP6.92
Rot. Bonds16

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 118706071) has the molecular formula C47H61N9O5 and a molecular weight of 832.06 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID118706071
Molecular FormulaC47H61N9O5
Molecular Weight832.06 g/mol
Exact Mass831.48
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C47H61N9O5/c1-47(2,3)61-46(60)56-40(25-35-29-50-42(53-35)32-19-11-6-12-20-32)45(59)54-38(23-33-27-48-37-22-14-13-21-36(33)37)44(58)55-39(43(57)51-26-30-15-7-4-8-16-30)24-34-28-49-41(52-34)31-17-9-5-10-18-31/h4,7-8,13-16,21-22,27-29,31-32,38-40,48H,5-6,9-12,17-20,23-26H2,1-3H3,(H,49,52)(H,50,53)(H,51,57)(H,54,59)(H,55,58)(H,56,60)/t38-,39-,40-/m0/s1
InChIKeyFWPMHTAWTCEQOF-MXVPUGLGSA-N
XLogP6.92
TPSA198.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 56.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 118706071) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is FWPMHTAWTCEQOF-MXVPUGLGSA-N. The full InChI is InChI=1S/C47H61N9O5/c1-47(2,3)61-46(60)56-40(25-35-29-50-42(53-35)32-19-11-6-12-20-32)45(59)54-38(23-33-27-48-37-22-14-13-21-36(33)37)44(58)55-39(43(57)51-26-30-15-7-4-8-16-30)24-34-28-49-41(52-34)31-17-9-5-10-18-31/h4,7-8,13-16,21-22,27-29,31-32,38-40,48H,5-6,9-12,17-20,23-26H2,1-3H3,(H,49,52)(H,50,53)(H,51,57)(H,54,59)(H,55,58)(H,56,60)/t38-,39-,40-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 832.06 g/mol, XLogP of 6.92, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-cyclohexyl-1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118706071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).