(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C27H46N4O4 — CID 59551132

IUPAC(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCN[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C27H46N4O4/c1-24(2,3)20(29-6)23(35)31-15-27(25(4,5)26(27)11-8-12-26)14-18(31)22(34)30-17(19(32)21(28)33)13-16-9-7-10-16/h16-20,29,32H,7-15H2,1-6H3,(H2,28,33)(H,30,34)/t17?,18-,19?,20+,27+/m0/s1
InChIKeyMRDMORUOQROPRD-BQMAQPOYSA-N
MW490.69 g/mol
LogP1.94
Rot. Bonds8

About (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551132) has the molecular formula C27H46N4O4 and a molecular weight of 490.69 g/mol. Its IUPAC name is (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID59551132
Molecular FormulaC27H46N4O4
Molecular Weight490.69 g/mol
Exact Mass490.35
IUPAC Name(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCN[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C
InChIInChI=1S/C27H46N4O4/c1-24(2,3)20(29-6)23(35)31-15-27(25(4,5)26(27)11-8-12-26)14-18(31)22(34)30-17(19(32)21(28)33)13-16-9-7-10-16/h16-20,29,32H,7-15H2,1-6H3,(H2,28,33)(H,30,34)/t17?,18-,19?,20+,27+/m0/s1
InChIKeyMRDMORUOQROPRD-BQMAQPOYSA-N
XLogP1.94
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Related Compounds

(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-(2-amino-3,3-dimethylbutanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70307585
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
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551193
(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
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(oxetan-3-ylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551520
(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(5R,8S)-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide;(2S)-3,3-dimethyl-2-(methylamino)butanoic acid;dihydrochloride
CID 161463989
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[3,3-dimethyl-2-[[3-methyl-1-oxo-1-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 143581160
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551323
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-piperazin-1-ylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551395
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551103
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2,2,4-trimethylpiperazin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59551240

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551132) is (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CN[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C(C)(C)C21CCC1)C(C)(C)C.
What is the InChIKey of (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is MRDMORUOQROPRD-BQMAQPOYSA-N. The full InChI is InChI=1S/C27H46N4O4/c1-24(2,3)20(29-6)23(35)31-15-27(25(4,5)26(27)11-8-12-26)14-18(31)22(34)30-17(19(32)21(28)33)13-16-9-7-10-16/h16-20,29,32H,7-15H2,1-6H3,(H2,28,33)(H,30,34)/t17?,18-,19?,20+,27+/m0/s1.
What are the key properties of (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 490.69 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-7-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).