(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

C35H58N4O5 — CID 59533288

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (PubChem CID 59533288) has the molecular formula C35H58N4O5 and a molecular weight of 614.87 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
• PubChem CID: 59533288
• Molecular Formula: C35H58N4O5
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.44
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
• SMILES: CC(C)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C35H58N4O5/c1-22(2)38-19-12-11-16-24(38)28(40)36-26(23-14-9-8-10-15-23)29(41)37-27(32(3,4)5)30(42)39-21-35(20-25(39)31(43)44)33(6,7)34(35)17-13-18-34/h22-27H,8-21H2,1-7H3,(H,36,40)(H,37,41)(H,43,44)/t24-,25-,26-,27+,35+/m0/s1
• InChIKey: DJGDNKWCTZQMNO-JJFSJOIRSA-N
• XLogP: 4.73
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid (CID 59533288) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is CC(C)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

The InChIKey is DJGDNKWCTZQMNO-JJFSJOIRSA-N. The full InChI is InChI=1S/C35H58N4O5/c1-22(2)38-19-12-11-16-24(38)28(40)36-26(23-14-9-8-10-15-23)29(41)37-27(32(3,4)5)30(42)39-21-35(20-25(39)31(43)44)33(6,7)34(35)17-13-18-34/h22-27H,8-21H2,1-7H3,(H,36,40)(H,37,41)(H,43,44)/t24-,25-,26-,27+,35+/m0/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid?

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid has a molecular weight of 614.87 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid is sourced from PubChem (CID 59533288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).