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

C21H27N5O3 — CID 156554407

IUPACtert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)26-18(10-15-12-22-13-25-15)19(27)23-9-8-14-11-24-17-7-5-4-6-16(14)17/h4-7,11-13,18,24H,8-10H2,1-3H3,(H,22,25)(H,23,27)(H,26,28)/t18-/m0/s1
InChIKeyDAFWRNQNYMEOFD-SFHVURJKSA-N
MW397.48 g/mol
LogP2.69
Rot. Bonds7

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

tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 156554407) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID156554407
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)26-18(10-15-12-22-13-25-15)19(27)23-9-8-14-11-24-17-7-5-4-6-16(14)17/h4-7,11-13,18,24H,8-10H2,1-3H3,(H,22,25)(H,23,27)(H,26,28)/t18-/m0/s1
InChIKeyDAFWRNQNYMEOFD-SFHVURJKSA-N
XLogP2.69
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
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
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 14410622
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 71551445
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-propanoylhydrazinyl)ethyl]amino]propan-2-yl]carbamate
CID 131712290
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate (CID 156554407) is tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DAFWRNQNYMEOFD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-21(2,3)29-20(28)26-18(10-15-12-22-13-25-15)19(27)23-9-8-14-11-24-17-7-5-4-6-16(14)17/h4-7,11-13,18,24H,8-10H2,1-3H3,(H,22,25)(H,23,27)(H,26,28)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 156554407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).