(3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C45H64N6O7S2 — CID 58605660

About (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 58605660) has the molecular formula C45H64N6O7S2 and a molecular weight of 865.18 g/mol. Its IUPAC name is (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 58605660
• Molecular Formula: C45H64N6O7S2
• Molecular Weight: 865.18 g/mol
• Exact Mass: 864.43
• IUPAC Name: (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C45H64N6O7S2/c1-10-15-33(37(53)41(56)46-26-35(52)48-36(42(57)50(8)9)32-16-12-11-13-17-32)47-40(55)34-25-45(59-22-14-23-60-45)27-51(34)43(58)38(44(5,6)7)49-39(54)29(4)31-20-18-30(19-21-31)24-28(2)3/h11-13,16-21,28-29,33-34,36,38H,10,14-15,22-27H2,1-9H3,(H,46,56)(H,47,55)(H,48,52)(H,49,54)/t29-,33?,34-,36?,38+/m0/s1
• InChIKey: ZNZNXCVFOPUWRJ-GGIUSPKGSA-N
• XLogP: 4.60
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	865.18
LogP ≤ 5	4.60
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)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 58605660) is (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is ZNZNXCVFOPUWRJ-GGIUSPKGSA-N. The full InChI is InChI=1S/C45H64N6O7S2/c1-10-15-33(37(53)41(56)46-26-35(52)48-36(42(57)50(8)9)32-16-12-11-13-17-32)47-40(55)34-25-45(59-22-14-23-60-45)27-51(34)43(58)38(44(5,6)7)49-39(54)29(4)31-20-18-30(19-21-31)24-28(2)3/h11-13,16-21,28-29,33-34,36,38H,10,14-15,22-27H2,1-9H3,(H,46,56)(H,47,55)(H,48,52)(H,49,54)/t29-,33?,34-,36?,38+/m0/s1.

What are the key properties of (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 865.18 g/mol, XLogP of 4.60, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 58605660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).