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

C31H54N4O5 — CID 154557785

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(C[C@H]1CNC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C31H54N4O5/c1-27(2,3)23(34-26(39)40-28(4,5)6)25(38)35-18-31(29(7,8)30(31)13-10-14-30)16-20(35)17-33-21(22(36)24(32)37)15-19-11-9-12-19/h19-23,33,36H,9-18H2,1-8H3,(H2,32,37)(H,34,39)/t20-,21?,22?,23+,31?/m0/s1
InChIKeyPEIUAMHFZGIXQA-PZHQDGKPSA-N
MW562.80 g/mol
LogP3.72
Rot. Bonds9

About 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

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 (PubChem CID 154557785) has the molecular formula C31H54N4O5 and a molecular weight of 562.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID154557785
Molecular FormulaC31H54N4O5
Molecular Weight562.80 g/mol
Exact Mass562.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(C[C@H]1CNC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C31H54N4O5/c1-27(2,3)23(34-26(39)40-28(4,5)6)25(38)35-18-31(29(7,8)30(31)13-10-14-30)16-20(35)17-33-21(22(36)24(32)37)15-19-11-9-12-19/h19-23,33,36H,9-18H2,1-8H3,(H2,32,37)(H,34,39)/t20-,21?,22?,23+,31?/m0/s1
InChIKeyPEIUAMHFZGIXQA-PZHQDGKPSA-N
XLogP3.72
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.80
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(C[C@H]1CNC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is PEIUAMHFZGIXQA-PZHQDGKPSA-N. The full InChI is InChI=1S/C31H54N4O5/c1-27(2,3)23(34-26(39)40-28(4,5)6)25(38)35-18-31(29(7,8)30(31)13-10-14-30)16-20(35)17-33-21(22(36)24(32)37)15-19-11-9-12-19/h19-23,33,36H,9-18H2,1-8H3,(H2,32,37)(H,34,39)/t20-,21?,22?,23+,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 562.80 g/mol, XLogP of 3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).