tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C25H37N3O5 — CID 102418411

IUPACtert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@H](c1c(C)[nH]c2ccccc12)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-10-18(20-16(2)26-19-14-12-11-13-17(19)20)25(9,15-29)28(22(31)33-24(6,7)8)27-21(30)32-23(3,4)5/h11-15,18,26H,10H2,1-9H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyVHIOHMSFQNRFQH-IQGLISFBSA-N
MW459.59 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 102418411) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID102418411
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC[C@H](c1c(C)[nH]c2ccccc12)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O5/c1-10-18(20-16(2)26-19-14-12-11-13-17(19)20)25(9,15-29)28(22(31)33-24(6,7)8)27-21(30)32-23(3,4)5/h11-15,18,26H,10H2,1-9H3,(H,27,30)/t18-,25-/m1/s1
InChIKeyVHIOHMSFQNRFQH-IQGLISFBSA-N
XLogP5.60
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 44512513
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
CID 102590683
tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
CID 155557199
N',N'-dimethyl-2-(2-methyl-1H-indol-3-yl)propanehydrazide
CID 116848101
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266
2-(2-methyl-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650021
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 54577862
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 102418411) is tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC[C@H](c1c(C)[nH]c2ccccc12)[C@@](C)(C=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is VHIOHMSFQNRFQH-IQGLISFBSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-10-18(20-16(2)26-19-14-12-11-13-17(19)20)25(9,15-29)28(22(31)33-24(6,7)8)27-21(30)32-23(3,4)5/h11-15,18,26H,10H2,1-9H3,(H,27,30)/t18-,25-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 459.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 102418411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).