tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate

C41H69N3O5 — CID 142392942

About tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate

tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate (PubChem CID 142392942) has the molecular formula C41H69N3O5 and a molecular weight of 684.02 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate
• PubChem CID: 142392942
• Molecular Formula: C41H69N3O5
• Molecular Weight: 684.02 g/mol
• Exact Mass: 683.52
• IUPAC Name: tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate
• SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCNC(=O)OC(C)(C)C)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C41H69N3O5/c1-26-15-20-41(47-25-26)27(2)35-34(48-41)24-33-31-14-13-28-23-29(16-18-39(28,6)32(31)17-19-40(33,35)7)43-36(45)44(30-11-9-8-10-12-30)22-21-42-37(46)49-38(3,4)5/h26-35H,8-25H2,1-7H3,(H,42,46)(H,43,45)/t26-,27-,28+,29+,31+,32-,33-,34-,35-,39-,40-,41+/m0/s1
• InChIKey: MNIRHFNFUDCGSU-OMZLUSARSA-N
• XLogP: 8.67
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.02
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate (CID 142392942) is tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)N(CCNC(=O)OC(C)(C)C)C6CCCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate?

The InChIKey is MNIRHFNFUDCGSU-OMZLUSARSA-N. The full InChI is InChI=1S/C41H69N3O5/c1-26-15-20-41(47-25-26)27(2)35-34(48-41)24-33-31-14-13-28-23-29(16-18-39(28,6)32(31)17-19-40(33,35)7)43-36(45)44(30-11-9-8-10-12-30)22-21-42-37(46)49-38(3,4)5/h26-35H,8-25H2,1-7H3,(H,42,46)(H,43,45)/t26-,27-,28+,29+,31+,32-,33-,34-,35-,39-,40-,41+/m0/s1.

What are the key properties of tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate?

tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate has a molecular weight of 684.02 g/mol, XLogP of 8.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclohexyl-[[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]carbamoyl]amino]ethyl]carbamate is sourced from PubChem (CID 142392942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).