tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

C29H28Br2N4O6 — CID 134972255

IUPACtert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESCC(=O)n1cc(C(=O)C(=O)NC[C@H](NC(=O)OC(C)(C)C)c2cn(C(C)=O)c3cc(Br)ccc23)c2ccc(Br)cc21
InChIInChI=1S/C29H28Br2N4O6/c1-15(36)34-13-21(19-8-6-17(30)10-24(19)34)23(33-28(40)41-29(3,4)5)12-32-27(39)26(38)22-14-35(16(2)37)25-11-18(31)7-9-20(22)25/h6-11,13-14,23H,12H2,1-5H3,(H,32,39)(H,33,40)/t23-/m0/s1
InChIKeyXPVXLTWFBXLARK-QHCPKHFHSA-N
MW688.37 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate

tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (PubChem CID 134972255) has the molecular formula C29H28Br2N4O6 and a molecular weight of 688.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
PubChem CID134972255
Molecular FormulaC29H28Br2N4O6
Molecular Weight688.37 g/mol
Exact Mass686.04
IUPAC Nametert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
SMILESCC(=O)n1cc(C(=O)C(=O)NC[C@H](NC(=O)OC(C)(C)C)c2cn(C(C)=O)c3cc(Br)ccc23)c2ccc(Br)cc21
InChIInChI=1S/C29H28Br2N4O6/c1-15(36)34-13-21(19-8-6-17(30)10-24(19)34)23(33-28(40)41-29(3,4)5)12-32-27(39)26(38)22-14-35(16(2)37)25-11-18(31)7-9-20(22)25/h6-11,13-14,23H,12H2,1-5H3,(H,32,39)(H,33,40)/t23-/m0/s1
InChIKeyXPVXLTWFBXLARK-QHCPKHFHSA-N
XLogP6.01
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.37
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Hamacanthine A
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CID 460040
Hamacanthin A
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2-(3-Acetyl-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
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5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
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tert-butyl N-[4-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxo-acetyl]amino]propylamino]butyl]carbamate
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(5S)-3,5-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate (CID 134972255) is tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is CC(=O)n1cc(C(=O)C(=O)NC[C@H](NC(=O)OC(C)(C)C)c2cn(C(C)=O)c3cc(Br)ccc23)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
The InChIKey is XPVXLTWFBXLARK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28Br2N4O6/c1-15(36)34-13-21(19-8-6-17(30)10-24(19)34)23(33-28(40)41-29(3,4)5)12-32-27(39)26(38)22-14-35(16(2)37)25-11-18(31)7-9-20(22)25/h6-11,13-14,23H,12H2,1-5H3,(H,32,39)(H,33,40)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate?
tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate has a molecular weight of 688.37 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(1-acetyl-6-bromoindol-3-yl)-2-[[2-(1-acetyl-6-bromoindol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate is sourced from PubChem (CID 134972255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).