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

C55H69N9O5 — CID 118706072

IUPACtert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C55H69N9O5/c1-53(2,3)69-52(68)64-46(21-41-31-59-51(61-41)55-25-36-16-37(26-55)18-38(17-36)27-55)49(67)62-44(19-39-29-56-43-12-8-7-11-42(39)43)48(66)63-45(47(65)57-28-32-9-5-4-6-10-32)20-40-30-58-50(60-40)54-22-33-13-34(23-54)15-35(14-33)24-54/h4-12,29-31,33-38,44-46,56H,13-28H2,1-3H3,(H,57,65)(H,58,60)(H,59,61)(H,62,67)(H,63,66)(H,64,68)/t33?,34?,35?,36?,37?,38?,44-,45-,46-,54?,55?/m0/s1
InChIKeyZPNQLWNFKITSSF-FPGORTCYSA-N
MW936.22 g/mol
LogP7.76
Rot. Bonds16

About tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 118706072) has the molecular formula C55H69N9O5 and a molecular weight of 936.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID118706072
Molecular FormulaC55H69N9O5
Molecular Weight936.22 g/mol
Exact Mass935.54
IUPAC Nametert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1
InChIInChI=1S/C55H69N9O5/c1-53(2,3)69-52(68)64-46(21-41-31-59-51(61-41)55-25-36-16-37(26-55)18-38(17-36)27-55)49(67)62-44(19-39-29-56-43-12-8-7-11-42(39)43)48(66)63-45(47(65)57-28-32-9-5-4-6-10-32)20-40-30-58-50(60-40)54-22-33-13-34(23-54)15-35(14-33)24-54/h4-12,29-31,33-38,44-46,56H,13-28H2,1-3H3,(H,57,65)(H,58,60)(H,59,61)(H,62,67)(H,63,66)(H,64,68)/t33?,34?,35?,36?,37?,38?,44-,45-,46-,54?,55?/m0/s1
InChIKeyZPNQLWNFKITSSF-FPGORTCYSA-N
XLogP7.76
TPSA198.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.22
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 118706072) is tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZPNQLWNFKITSSF-FPGORTCYSA-N. The full InChI is InChI=1S/C55H69N9O5/c1-53(2,3)69-52(68)64-46(21-41-31-59-51(61-41)55-25-36-16-37(26-55)18-38(17-36)27-55)49(67)62-44(19-39-29-56-43-12-8-7-11-42(39)43)48(66)63-45(47(65)57-28-32-9-5-4-6-10-32)20-40-30-58-50(60-40)54-22-33-13-34(23-54)15-35(14-33)24-54/h4-12,29-31,33-38,44-46,56H,13-28H2,1-3H3,(H,57,65)(H,58,60)(H,59,61)(H,62,67)(H,63,66)(H,64,68)/t33?,34?,35?,36?,37?,38?,44-,45-,46-,54?,55?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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 936.22 g/mol, XLogP of 7.76, 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)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-[[(2S)-1-[[(2S)-3-[2-(1-adamantyl)-1H-imidazol-5-yl]-1-(benzylamino)-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 118706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).