tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate

C31H49N7O9 — CID 167170444

IUPACtert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
SMILESC[C@@H](OC1CC2(CNC2=O)N(C(=O)OC(C)(C)C)C12CNC2=O)[C@H](NCC1CCC2(CNC2=O)N1C(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C31H49N7O9/c1-17(45-19-12-30(15-34-23(30)41)38(26(44)47-28(5,6)7)31(19)16-35-24(31)42)20(21(39)36(8)9)32-13-18-10-11-29(14-33-22(29)40)37(18)25(43)46-27(2,3)4/h17-20,32H,10-16H2,1-9H3,(H,33,40)(H,34,41)(H,35,42)/t17-,18?,19?,20+,29?,30?,31?/m1/s1
InChIKeyBUFGSGXSZSGOCW-DIUFBCSJSA-N
MW663.77 g/mol
LogP-0.55
Rot. Bonds7

About tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate

tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate (PubChem CID 167170444) has the molecular formula C31H49N7O9 and a molecular weight of 663.77 g/mol. Its IUPAC name is tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
PubChem CID167170444
Molecular FormulaC31H49N7O9
Molecular Weight663.77 g/mol
Exact Mass663.36
IUPAC Nametert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
SMILESC[C@@H](OC1CC2(CNC2=O)N(C(=O)OC(C)(C)C)C12CNC2=O)[C@H](NCC1CCC2(CNC2=O)N1C(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C31H49N7O9/c1-17(45-19-12-30(15-34-23(30)41)38(26(44)47-28(5,6)7)31(19)16-35-24(31)42)20(21(39)36(8)9)32-13-18-10-11-29(14-33-22(29)40)37(18)25(43)46-27(2,3)4/h17-20,32H,10-16H2,1-9H3,(H,33,40)(H,34,41)(H,35,42)/t17-,18?,19?,20+,29?,30?,31?/m1/s1
InChIKeyBUFGSGXSZSGOCW-DIUFBCSJSA-N
XLogP-0.55
TPSA187.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.77
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-methylamino]methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 139374418
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
tert-butyl 6-[[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]methyl]-3-oxo-2-phenylmethoxy-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 134230859
(2S,3R)-3-hydroxy-2-[[5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]butanamide
CID 142283798
(2S,3R)-3-hydroxy-N,N-dimethyl-2-[methyl-[[5-(2-methylpropyl)-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methyl]amino]butanamide
CID 139374263
tert-butyl 3-hydroxy-7-oxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate
CID 134243854
tert-butyl 6-[(3S,4R)-4-hydroxy-3-(methylcarbamoyl)pentyl]-3-oxo-5-azaspiro[3.4]octane-5-carboxylate
CID 161092111
tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104578652
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 67979785
tert-butyl (5R)-5-[2-(dibenzylamino)-3-hydroxy-3-phenylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 69335308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The IUPAC name of tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate (CID 167170444) is tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate.
What is the SMILES notation for tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The canonical SMILES for tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate is C[C@@H](OC1CC2(CNC2=O)N(C(=O)OC(C)(C)C)C12CNC2=O)[C@H](NCC1CCC2(CNC2=O)N1C(=O)OC(C)(C)C)C(=O)N(C)C.
What is the InChIKey of tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
The InChIKey is BUFGSGXSZSGOCW-DIUFBCSJSA-N. The full InChI is InChI=1S/C31H49N7O9/c1-17(45-19-12-30(15-34-23(30)41)38(26(44)47-28(5,6)7)31(19)16-35-24(31)42)20(21(39)36(8)9)32-13-18-10-11-29(14-33-22(29)40)37(18)25(43)46-27(2,3)4/h17-20,32H,10-16H2,1-9H3,(H,33,40)(H,34,41)(H,35,42)/t17-,18?,19?,20+,29?,30?,31?/m1/s1.
What are the key properties of tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate?
tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate has a molecular weight of 663.77 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[(2R,3S)-4-(dimethylamino)-3-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-6-yl]methylamino]-4-oxobutan-2-yl]oxy-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecane-5-carboxylate is sourced from PubChem (CID 167170444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).