tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate

C34H38N4O4 — CID 67873998

IUPACtert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](CCc1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)38(31(39)27(35)21-25-22-36-28-15-9-8-14-26(25)28)30(18-17-23-11-5-4-6-12-23)32(40)37-20-19-24-13-7-10-16-29(24)37/h4-16,22,27,30,36H,17-21,35H2,1-3H3/t27-,30-/m0/s1
InChIKeyKGHAPJHCVGXMRV-FIBWVYCGSA-N
MW566.70 g/mol
LogP5.39
Rot. Bonds8

About tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 67873998) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID67873998
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Nametert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](CCc1ccccc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)38(31(39)27(35)21-25-22-36-28-15-9-8-14-26(25)28)30(18-17-23-11-5-4-6-12-23)32(40)37-20-19-24-13-7-10-16-29(24)37/h4-16,22,27,30,36H,17-21,35H2,1-3H3/t27-,30-/m0/s1
InChIKeyKGHAPJHCVGXMRV-FIBWVYCGSA-N
XLogP5.39
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126
benzyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 174667754
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]propanamide
CID 110286579
(2R)-2-amino-1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 20712075
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
CID 174669600
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
benzyl N-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]carbamate
CID 18333089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate (CID 67873998) is tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](CCc1ccccc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is KGHAPJHCVGXMRV-FIBWVYCGSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)38(31(39)27(35)21-25-22-36-28-15-9-8-14-26(25)28)30(18-17-23-11-5-4-6-12-23)32(40)37-20-19-24-13-7-10-16-29(24)37/h4-16,22,27,30,36H,17-21,35H2,1-3H3/t27-,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67873998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).