4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen

C29H44N4O3S2 — CID 159797893

About 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen

4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen (PubChem CID 159797893) has the molecular formula C29H44N4O3S2 and a molecular weight of 560.83 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen
• PubChem CID: 159797893
• Molecular Formula: C29H44N4O3S2
• Molecular Weight: 560.83 g/mol
• Exact Mass: 560.29
• IUPAC Name: 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen
• SMILES: CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC12CCSCC2.[H][H]
• InChI: InChI=1S/C29H42N4O3S2.H2/c1-28(2,3)11-17-33-26(35)24(38-29(33)12-18-37-19-13-29)20-25(34)31-14-9-22(10-15-31)32-16-8-21-6-4-5-7-23(21)30-27(32)36;/h4-7,22,24H,8-20H2,1-3H3,(H,30,36);1H
• InChIKey: NJKFBTBUFKZXHP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The IUPAC name of 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen (CID 159797893) is 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen.

What is the SMILES notation for 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The canonical SMILES for 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen is CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC12CCSCC2.[H][H].

What is the InChIKey of 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

The InChIKey is NJKFBTBUFKZXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3S2.H2/c1-28(2,3)11-17-33-26(35)24(38-29(33)12-18-37-19-13-29)20-25(34)31-14-9-22(10-15-31)32-16-8-21-6-4-5-7-23(21)30-27(32)36;/h4-7,22,24H,8-20H2,1-3H3,(H,30,36);1H.

What are the key properties of 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen?

4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen has a molecular weight of 560.83 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen is sourced from PubChem (CID 159797893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).