2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H54N6O8S3 — CID 58705513

About 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58705513) has the molecular formula C36H54N6O8S3 and a molecular weight of 795.06 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58705513
• Molecular Formula: C36H54N6O8S3
• Molecular Weight: 795.06 g/mol
• Exact Mass: 794.32
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CSC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C36H54N6O8S3/c1-22(2)19-50-34(49)40-29(35(3,4)5)33(48)42-21-36(52-15-12-16-53-36)17-25(42)30(45)38-24(20-51-8)28(44)31(46)37-18-26(43)39-27(32(47)41(6)7)23-13-10-9-11-14-23/h9-11,13-14,22,24-25,27,29H,12,15-21H2,1-8H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25+,27?,29-/m1/s1
• InChIKey: MFUBPKSEPCKKKA-WBJWHVQXSA-N
• XLogP: 2.43
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.06
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58705513) is 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CSC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MFUBPKSEPCKKKA-WBJWHVQXSA-N. The full InChI is InChI=1S/C36H54N6O8S3/c1-22(2)19-50-34(49)40-29(35(3,4)5)33(48)42-21-36(52-15-12-16-53-36)17-25(42)30(45)38-24(20-51-8)28(44)31(46)37-18-26(43)39-27(32(47)41(6)7)23-13-10-9-11-14-23/h9-11,13-14,22,24-25,27,29H,12,15-21H2,1-8H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25+,27?,29-/m1/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.06 g/mol, XLogP of 2.43, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(3S)-3-[[(2S)-4-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-methylsulfanyl-3,4-dioxobutan-2-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).