tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate

C31H36N4O8 — CID 57379479

IUPACtert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H36N4O8/c1-13-24(36)15-10-18-23-22-16(25(37)14(2)29(42-8)27(22)39)9-17(34(23)6)19(11-32)35(18)20(21(15)26(38)28(13)41-7)12-33-30(40)43-31(3,4)5/h17-20,23H,9-10,12H2,1-8H3,(H,33,40)/t17-,18-,19-,20-,23-/m0/s1
InChIKeyROJBPGIYKFIJPO-LUVDPRQJSA-N
MW592.65 g/mol
LogP1.67
Rot. Bonds4

About tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate

tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate (PubChem CID 57379479) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate
PubChem CID57379479
Molecular FormulaC31H36N4O8
Molecular Weight592.65 g/mol
Exact Mass592.25
IUPAC Nametert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C31H36N4O8/c1-13-24(36)15-10-18-23-22-16(25(37)14(2)29(42-8)27(22)39)9-17(34(23)6)19(11-32)35(18)20(21(15)26(38)28(13)41-7)12-33-30(40)43-31(3,4)5/h17-20,23H,9-10,12H2,1-8H3,(H,33,40)/t17-,18-,19-,20-,23-/m0/s1
InChIKeyROJBPGIYKFIJPO-LUVDPRQJSA-N
XLogP1.67
TPSA155.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate (CID 57379479) is tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate?
The InChIKey is ROJBPGIYKFIJPO-LUVDPRQJSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-13-24(36)15-10-18-23-22-16(25(37)14(2)29(42-8)27(22)39)9-17(34(23)6)19(11-32)35(18)20(21(15)26(38)28(13)41-7)12-33-30(40)43-31(3,4)5/h17-20,23H,9-10,12H2,1-8H3,(H,33,40)/t17-,18-,19-,20-,23-/m0/s1.
What are the key properties of tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate?
tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate has a molecular weight of 592.65 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]carbamate is sourced from PubChem (CID 57379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).