2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid

C22H28N4O4 — CID 20756586

IUPAC2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc(C(C)(C)C(=O)O)[nH]1
InChIInChI=1S/C22H28N4O4/c1-21(2,3)30-20(29)25-16(10-13-11-23-15-9-7-6-8-14(13)15)18-24-12-17(26-18)22(4,5)19(27)28/h6-9,11-12,16,23H,10H2,1-5H3,(H,24,26)(H,25,29)(H,27,28)/t16-/m0/s1
InChIKeyHNGQOPQZKRFANG-INIZCTEOSA-N
MW412.49 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid

2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid (PubChem CID 20756586) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
PubChem CID20756586
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc(C(C)(C)C(=O)O)[nH]1
InChIInChI=1S/C22H28N4O4/c1-21(2,3)30-20(29)25-16(10-13-11-23-15-9-7-6-8-14(13)15)18-24-12-17(26-18)22(4,5)19(27)28/h6-9,11-12,16,23H,10H2,1-5H3,(H,24,26)(H,25,29)(H,27,28)/t16-/m0/s1
InChIKeyHNGQOPQZKRFANG-INIZCTEOSA-N
XLogP4.06
TPSA120.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

CID 161183001
CID 161183001
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
tert-butyl N-[(1R)-2-(5,6-difluoro-1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59410544
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-[5-(4-aminophenyl)-1H-imidazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate;methyl ethanimidothioate;hydroiodide
CID 91589642
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 58904775
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-2-(1H-indol-3-yl)-1-[(4-phenylpiperazine-1-carbonyl)amino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
CID 59985174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid (CID 20756586) is 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc(C(C)(C)C(=O)O)[nH]1.
What is the InChIKey of 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid?
The InChIKey is HNGQOPQZKRFANG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-21(2,3)30-20(29)25-16(10-13-11-23-15-9-7-6-8-14(13)15)18-24-12-17(26-18)22(4,5)19(27)28/h6-9,11-12,16,23H,10H2,1-5H3,(H,24,26)(H,25,29)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid?
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid has a molecular weight of 412.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 20756586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).