tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate

C41H44N2O11 — CID 163236837

IUPACtert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)C1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@@H]3CCCCN3C(=O)OC(C)(C)C)C4=O)cc2C1=O
InChIInChI=1S/C41H44N2O11/c1-40(2,3)53-38(51)42-17-9-7-11-27(42)36(49)29-32(45)23-15-13-21(19-25(23)34(29)47)31(44)22-14-16-24-26(20-22)35(48)30(33(24)46)37(50)28-12-8-10-18-43(28)39(52)54-41(4,5)6/h13-16,19-20,27-30H,7-12,17-18H2,1-6H3/t27-,28-,29?,30?/m0/s1
InChIKeyJVRNOXQTFUKVLZ-HZVHRBLSSA-N
MW740.81 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate (PubChem CID 163236837) has the molecular formula C41H44N2O11 and a molecular weight of 740.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate
PubChem CID163236837
Molecular FormulaC41H44N2O11
Molecular Weight740.81 g/mol
Exact Mass740.29
IUPAC Nametert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)C1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@@H]3CCCCN3C(=O)OC(C)(C)C)C4=O)cc2C1=O
InChIInChI=1S/C41H44N2O11/c1-40(2,3)53-38(51)42-17-9-7-11-27(42)36(49)29-32(45)23-15-13-21(19-25(23)34(29)47)31(44)22-14-16-24-26(20-22)35(48)30(33(24)46)37(50)28-12-8-10-18-43(28)39(52)54-41(4,5)6/h13-16,19-20,27-30H,7-12,17-18H2,1-6H3/t27-,28-,29?,30?/m0/s1
InChIKeyJVRNOXQTFUKVLZ-HZVHRBLSSA-N
XLogP5.63
TPSA178.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-fluoropyrrolidine-1-carboxylate;tert-butyl 2-[5-(2-formyl-1,3-dioxoinden-5-yl)-1,3-dioxoindene-2-carbonyl]pyrrolidine-1-carboxylate
CID 163236794
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
methylidene-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxidanium
CID 161097075
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate (CID 163236837) is tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)C1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@@H]3CCCCN3C(=O)OC(C)(C)C)C4=O)cc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate?
The InChIKey is JVRNOXQTFUKVLZ-HZVHRBLSSA-N. The full InChI is InChI=1S/C41H44N2O11/c1-40(2,3)53-38(51)42-17-9-7-11-27(42)36(49)29-32(45)23-15-13-21(19-25(23)34(29)47)31(44)22-14-16-24-26(20-22)35(48)30(33(24)46)37(50)28-12-8-10-18-43(28)39(52)54-41(4,5)6/h13-16,19-20,27-30H,7-12,17-18H2,1-6H3/t27-,28-,29?,30?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 740.81 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 163236837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).