tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate

C39H61N3O8 — CID 59630723

IUPACtert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)CC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)CCOCC1
InChIInChI=1S/C39H61N3O8/c1-34(2,3)26(21-29(44)37(15-17-49-18-16-37)41-33(48)50-35(4,5)6)32(47)42-23-39(36(7,8)38(39)13-10-14-38)22-27(42)28(43)20-25(30(45)31(40)46)19-24-11-9-12-24/h24-27H,9-23H2,1-8H3,(H2,40,46)(H,41,48)/t25?,26-,27+,39-/m1/s1
InChIKeyZEKLTDWSSCFHHN-BYYYKIFOSA-N
MW699.93 g/mol
LogP5.30
Rot. Bonds12

About tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate (PubChem CID 59630723) has the molecular formula C39H61N3O8 and a molecular weight of 699.93 g/mol. Its IUPAC name is tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate
PubChem CID59630723
Molecular FormulaC39H61N3O8
Molecular Weight699.93 g/mol
Exact Mass699.45
IUPAC Nametert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)CC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)CCOCC1
InChIInChI=1S/C39H61N3O8/c1-34(2,3)26(21-29(44)37(15-17-49-18-16-37)41-33(48)50-35(4,5)6)32(47)42-23-39(36(7,8)38(39)13-10-14-38)22-27(42)28(43)20-25(30(45)31(40)46)19-24-11-9-12-24/h24-27H,9-23H2,1-8H3,(H2,40,46)(H,41,48)/t25?,26-,27+,39-/m1/s1
InChIKeyZEKLTDWSSCFHHN-BYYYKIFOSA-N
XLogP5.30
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.93
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate with MolForge

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Related Compounds

5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-7,7-dimethyl-4-oxo-6-(piperazine-1-carbonyl)octanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 161396350
5-[(5R,8S)-7-[(2S,6S)-2-tert-butyl-6-cyclohexyl-4-oxo-7-(2,2,4-trimethylpiperazin-1-yl)heptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 147113066
tert-butyl (3S)-3-[(3R)-6-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-2-(2-methylpropyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4,4-dimethylpentanoate
CID 59630749
(3R)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-3-carboxamide
CID 58509971
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-(2-amino-3,3-dimethylbutanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70307585
(2S)-N-[(3S,6S)-6-[(5R,8S)-8-[(3R)-3-(cyclobutylmethyl)-4-(cyclopropylsulfonylamino)-4-oxobutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-1-ethylpiperidine-2-carboxamide
CID 58509908
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551310
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-(hydroxyamino)-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 118074845
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-amino-3,4-dimethylpentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 163794312
tert-butyl N-[(2S)-1-[(8S)-8-[[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)amino]methyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 154557785
(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-2-carboxamide
CID 58509905
(3S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-3-carboxamide
CID 58509882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate (CID 59630723) is tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)C[C@H](C(=O)N2C[C@]3(C[C@H]2C(=O)CC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C32CCC2)C(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate?
The InChIKey is ZEKLTDWSSCFHHN-BYYYKIFOSA-N. The full InChI is InChI=1S/C39H61N3O8/c1-34(2,3)26(21-29(44)37(15-17-49-18-16-37)41-33(48)50-35(4,5)6)32(47)42-23-39(36(7,8)38(39)13-10-14-38)22-27(42)28(43)20-25(30(45)31(40)46)19-24-11-9-12-24/h24-27H,9-23H2,1-8H3,(H2,40,46)(H,41,48)/t25?,26-,27+,39-/m1/s1.
What are the key properties of tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate has a molecular weight of 699.93 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3S)-3-[(5R,8S)-8-[5-amino-3-(cyclobutylmethyl)-4,5-dioxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 59630723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).