N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C22H37N5O5S2 — CID 59115665

About N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 59115665) has the molecular formula C22H37N5O5S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 59115665
• Molecular Formula: C22H37N5O5S2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCCC(NC(=O)C1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)C
• InChI: InChI=1S/C22H37N5O5S2/c1-6-8-15(18(29)20(31)23-12-17(28)24-14(2)21(32)26(3)4)25-19(30)16-11-22(13-27(16)5)33-9-7-10-34-22/h14-16H,6-13H2,1-5H3,(H,23,31)(H,24,28)(H,25,30)/t14-,15?,16?/m0/s1
• InChIKey: BMXOQEHLSUSTEU-FHERZECASA-N
• XLogP: -0.18
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 59115665) is N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)C1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)C.

What is the InChIKey of N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is BMXOQEHLSUSTEU-FHERZECASA-N. The full InChI is InChI=1S/C22H37N5O5S2/c1-6-8-15(18(29)20(31)23-12-17(28)24-14(2)21(32)26(3)4)25-19(30)16-11-22(13-27(16)5)33-9-7-10-34-22/h14-16H,6-13H2,1-5H3,(H,23,31)(H,24,28)(H,25,30)/t14-,15?,16?/m0/s1.

What are the key properties of N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 515.70 g/mol, XLogP of -0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 59115665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).