tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate

C34H37N3O6 — CID 10507525

IUPACtert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C(=O)N1CCOC1=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N3O6/c1-33(2,3)43-31(40)35-28(20-22-30(39)37-23-24-42-32(37)41)19-21-29(38)36-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,20,22,28H,19,21,23-24H2,1-3H3,(H,35,40)(H,36,38)/b22-20+/t28-/m0/s1
InChIKeyBNQXAWKEKXLTLB-FUZQEDAYSA-N
MW583.68 g/mol
LogP5.30
Rot. Bonds10

About tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate

tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate (PubChem CID 10507525) has the molecular formula C34H37N3O6 and a molecular weight of 583.68 g/mol. Its IUPAC name is tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate
PubChem CID10507525
Molecular FormulaC34H37N3O6
Molecular Weight583.68 g/mol
Exact Mass583.27
IUPAC Nametert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/C(=O)N1CCOC1=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H37N3O6/c1-33(2,3)43-31(40)35-28(20-22-30(39)37-23-24-42-32(37)41)19-21-29(38)36-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,20,22,28H,19,21,23-24H2,1-3H3,(H,35,40)(H,36,38)/b22-20+/t28-/m0/s1
InChIKeyBNQXAWKEKXLTLB-FUZQEDAYSA-N
XLogP5.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 142696596
ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 45140531
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10908620
ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 11007272
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(E,4S)-1-(5-nitro-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10533898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate (CID 10507525) is tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/C(=O)N1CCOC1=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate?
The InChIKey is BNQXAWKEKXLTLB-FUZQEDAYSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-33(2,3)43-31(40)35-28(20-22-30(39)37-23-24-42-32(37)41)19-21-29(38)36-34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,20,22,28H,19,21,23-24H2,1-3H3,(H,35,40)(H,36,38)/b22-20+/t28-/m0/s1.
What are the key properties of tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate?
tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate has a molecular weight of 583.68 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,4S)-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)-7-(tritylamino)hept-2-en-4-yl]carbamate is sourced from PubChem (CID 10507525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).