tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate

C22H32N4O6 — CID 88979220

IUPACtert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)C(N)N
InChIInChI=1S/C22H32N4O6/c1-21(2,3)31-19(28)26-16(17(27)18(23)24)9-12-11-25-15-8-7-13(10-14(12)15)30-20(29)32-22(4,5)6/h7-8,10-11,16,18,25H,9,23-24H2,1-6H3,(H,26,28)/t16-/m0/s1
InChIKeyJPNXEIXREPYLGL-INIZCTEOSA-N
MW448.52 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate

tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate (PubChem CID 88979220) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
PubChem CID88979220
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nametert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)C(N)N
InChIInChI=1S/C22H32N4O6/c1-21(2,3)31-19(28)26-16(17(27)18(23)24)9-12-11-25-15-8-7-13(10-14(12)15)30-20(29)32-22(4,5)6/h7-8,10-11,16,18,25H,9,23-24H2,1-6H3,(H,26,28)/t16-/m0/s1
InChIKeyJPNXEIXREPYLGL-INIZCTEOSA-N
XLogP2.73
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
(2S)-3-(5-butanoyloxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156901408
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-enoxy-1H-indol-3-yl)propanoate
CID 138482456
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-ynoxy-1H-indol-3-yl)propanoic acid
CID 139431983
tert-butyl [3-[(2S)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl] carbonate
CID 59909916
tert-butyl N-[(2S)-1-(5-methoxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 139446493
methyl (2R)-2-(methoxycarbonylamino)-3-(5-methoxy-1H-indol-3-yl)propanoate
CID 59079811
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(4-methylsulfinylbutylcarbamothioyloxy)-1H-indol-3-yl]propanoate
CID 156901414
(2S)-3-(5,6-difluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86643510
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The IUPAC name of tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate (CID 88979220) is tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The canonical SMILES for tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)C(N)N.
What is the InChIKey of tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The InChIKey is JPNXEIXREPYLGL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-21(2,3)31-19(28)26-16(17(27)18(23)24)9-12-11-25-15-8-7-13(10-14(12)15)30-20(29)32-22(4,5)6/h7-8,10-11,16,18,25H,9,23-24H2,1-6H3,(H,26,28)/t16-/m0/s1.
What are the key properties of tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate has a molecular weight of 448.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[(2S)-4,4-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate is sourced from PubChem (CID 88979220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).