(3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C42H56N6O7S2 — CID 58605947

About (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 58605947) has the molecular formula C42H56N6O7S2 and a molecular weight of 821.08 g/mol. Its IUPAC name is (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 58605947
• Molecular Formula: C42H56N6O7S2
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.37
• IUPAC Name: (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)Cc1ccccc1)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C42H56N6O7S2/c1-4-15-31(37(51)39(53)43-26-34(50)46-35(40(54)47(2)3)29-18-10-6-11-19-29)44-38(52)32-25-42(56-22-14-23-57-42)27-48(32)41(55)36(30-20-12-7-13-21-30)45-33(49)24-28-16-8-5-9-17-28/h5-6,8-11,16-19,30-32,35-36H,4,7,12-15,20-27H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31?,32-,35?,36?/m0/s1
• InChIKey: RUNNKCBAKQLGLP-OSSXWCPBSA-N
• XLogP: 3.38
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 58605947) is (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)C(NC(=O)Cc1ccccc1)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

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

The InChIKey is RUNNKCBAKQLGLP-OSSXWCPBSA-N. The full InChI is InChI=1S/C42H56N6O7S2/c1-4-15-31(37(51)39(53)43-26-34(50)46-35(40(54)47(2)3)29-18-10-6-11-19-29)44-38(52)32-25-42(56-22-14-23-57-42)27-48(32)41(55)36(30-20-12-7-13-21-30)45-33(49)24-28-16-8-5-9-17-28/h5-6,8-11,16-19,30-32,35-36H,4,7,12-15,20-27H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t31?,32-,35?,36?/m0/s1.

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

(3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 821.08 g/mol, XLogP of 3.38, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 58605947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).