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]-N-methylacetamide

C37H61N3O4 — CID 147224205

About 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]-N-methylacetamide

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]-N-methylacetamide (PubChem CID 147224205) has the molecular formula C37H61N3O4 and a molecular weight of 611.91 g/mol. Its IUPAC name is 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]-N-methylacetamide.

Molecular Properties

• Compound Name: 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]-N-methylacetamide
• PubChem CID: 147224205
• Molecular Formula: C37H61N3O4
• Molecular Weight: 611.91 g/mol
• Exact Mass: 611.47
• IUPAC Name: 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]-N-methylacetamide
• SMILES: CNC(=O)CN(C(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1)C1CCCCC1
• InChI: InChI=1S/C37H61N3O4/c1-23-13-18-37(43-22-23)24(2)33-31(44-37)20-30-28-12-11-25-19-26(14-16-35(25,3)29(28)15-17-36(30,33)4)39-34(42)40(21-32(41)38-5)27-9-7-6-8-10-27/h23-31,33H,6-22H2,1-5H3,(H,38,41)(H,39,42)/t23-,24-,25+,26+,28+,29-,30-,31-,33-,35-,36-,37+/m0/s1
• InChIKey: CHQUAWCIAMDXLP-NFRZPEDNSA-N
• XLogP: 6.89
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.91
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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]-N-methylacetamide?

The IUPAC name of 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]-N-methylacetamide (CID 147224205) is 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]-N-methylacetamide.

What is the SMILES notation for 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]-N-methylacetamide?

The canonical SMILES for 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]-N-methylacetamide is CNC(=O)CN(C(=O)N[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1)C1CCCCC1.

What is the InChIKey of 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]-N-methylacetamide?

The InChIKey is CHQUAWCIAMDXLP-NFRZPEDNSA-N. The full InChI is InChI=1S/C37H61N3O4/c1-23-13-18-37(43-22-23)24(2)33-31(44-37)20-30-28-12-11-25-19-26(14-16-35(25,3)29(28)15-17-36(30,33)4)39-34(42)40(21-32(41)38-5)27-9-7-6-8-10-27/h23-31,33H,6-22H2,1-5H3,(H,38,41)(H,39,42)/t23-,24-,25+,26+,28+,29-,30-,31-,33-,35-,36-,37+/m0/s1.

What are the key properties of 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]-N-methylacetamide?

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]-N-methylacetamide has a molecular weight of 611.91 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-methylacetamide is sourced from PubChem (CID 147224205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).