[(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate

C37H54N6O9S2 — CID 163691577

About [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate (PubChem CID 163691577) has the molecular formula C37H54N6O9S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate
• PubChem CID: 163691577
• Molecular Formula: C37H54N6O9S2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.34
• IUPAC Name: [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@H](C)OC(C)=O)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C37H54N6O9S2/c1-9-14-25(29(46)33(49)38-20-27(45)40-28(34(50)42(7)8)24-15-11-10-12-16-24)39-32(48)26-19-37(53-17-13-18-54-37)21-43(26)35(51)30(36(4,5)6)41-31(47)22(2)52-23(3)44/h10-12,15-16,22,25-26,28,30H,9,13-14,17-21H2,1-8H3,(H,38,49)(H,39,48)(H,40,45)(H,41,47)/t22-,25+,26-,28?,30+/m0/s1
• InChIKey: JTKFXXNAZFWULF-DVHASAFCSA-N
• XLogP: 1.55
• TPSA: 200.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	1.55
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 [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate (CID 163691577) is [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate is CCC[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)[C@H](C)OC(C)=O)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate?

The InChIKey is JTKFXXNAZFWULF-DVHASAFCSA-N. The full InChI is InChI=1S/C37H54N6O9S2/c1-9-14-25(29(46)33(49)38-20-27(45)40-28(34(50)42(7)8)24-15-11-10-12-16-24)39-32(48)26-19-37(53-17-13-18-54-37)21-43(26)35(51)30(36(4,5)6)41-31(47)22(2)52-23(3)44/h10-12,15-16,22,25-26,28,30H,9,13-14,17-21H2,1-8H3,(H,38,49)(H,39,48)(H,40,45)(H,41,47)/t22-,25+,26-,28?,30+/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate has a molecular weight of 791.01 g/mol, XLogP of 1.55, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[(3S)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 163691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).