tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C30H29NO10S — CID 163236942

IUPACtert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O
InChIInChI=1S/C30H29NO10S/c1-7-21(32)22-25(34)17-10-8-15(12-19(17)27(22)36)42(39,40)16-9-11-18-20(13-16)28(37)23(26(18)35)24(33)14(2)31(6)29(38)41-30(3,4)5/h8-14,22-23H,7H2,1-6H3/t14-,22?,23?/m0/s1
InChIKeyBGJPPXXEZXOWRF-WVSTVCSASA-N
MW595.63 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 163236942) has the molecular formula C30H29NO10S and a molecular weight of 595.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID163236942
Molecular FormulaC30H29NO10S
Molecular Weight595.63 g/mol
Exact Mass595.15
IUPAC Nametert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O
InChIInChI=1S/C30H29NO10S/c1-7-21(32)22-25(34)17-10-8-15(12-19(17)27(22)36)42(39,40)16-9-11-18-20(13-16)28(37)23(26(18)35)24(33)14(2)31(6)29(38)41-30(3,4)5/h8-14,22-23H,7H2,1-6H3/t14-,22?,23?/m0/s1
InChIKeyBGJPPXXEZXOWRF-WVSTVCSASA-N
XLogP3.31
TPSA166.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]carbamate
CID 163236661
3-[5-[2-(2-carboxyacetyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoinden-2-yl]-3-oxopropanoic acid
CID 163236637
5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione
CID 177259718
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(1,2-thiazol-5-yl)propan-2-yl]carbamate
CID 165468098
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-methyl-N-[4-[methyl(propan-2-yl)amino]pentan-2-yl]carbamate
CID 146561682
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
tert-butyl N-[(2S)-1-(4-bromothiophen-2-yl)oxypropan-2-yl]-N-methylcarbamate
CID 171534446
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 163236942) is tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate is CCC(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4=O)cc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is BGJPPXXEZXOWRF-WVSTVCSASA-N. The full InChI is InChI=1S/C30H29NO10S/c1-7-21(32)22-25(34)17-10-8-15(12-19(17)27(22)36)42(39,40)16-9-11-18-20(13-16)28(37)23(26(18)35)24(33)14(2)31(6)29(38)41-30(3,4)5/h8-14,22-23H,7H2,1-6H3/t14-,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 595.63 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-(1,3-dioxo-2-propanoylinden-5-yl)sulfonyl-1,3-dioxoinden-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163236942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).