3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid

C24H39N3O7 — CID 59115357

IUPAC3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
SMILESCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)O
InChIInChI=1S/C24H39N3O7/c1-10-13(16(28)20(31)32)25-18(29)15-14-12(24(14,8)9)11-27(15)19(30)17(22(2,3)4)26-21(33)34-23(5,6)7/h12-15,17H,10-11H2,1-9H3,(H,25,29)(H,26,33)(H,31,32)/t12-,13?,14-,15-,17?/m0/s1
InChIKeyNZKQKQXNTQAAMK-MLURZJSDSA-N
MW481.59 g/mol
LogP1.96
Rot. Bonds7

About 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid

3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid (PubChem CID 59115357) has the molecular formula C24H39N3O7 and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
PubChem CID59115357
Molecular FormulaC24H39N3O7
Molecular Weight481.59 g/mol
Exact Mass481.28
IUPAC Name3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
SMILESCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)O
InChIInChI=1S/C24H39N3O7/c1-10-13(16(28)20(31)32)25-18(29)15-14-12(24(14,8)9)11-27(15)19(30)17(22(2,3)4)26-21(33)34-23(5,6)7/h12-15,17H,10-11H2,1-9H3,(H,25,29)(H,26,33)(H,31,32)/t12-,13?,14-,15-,17?/m0/s1
InChIKeyNZKQKQXNTQAAMK-MLURZJSDSA-N
XLogP1.96
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoate
CID 58605232
4-cyclopropyl-3-[[(2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58807835
4-cyclopropyl-3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58908992
3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 58908444
4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid;methane;methyl 4-cyclopropyl-3-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
CID 158633953
tert-butyl N-[1-[2-[[1-(dimethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017545
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-amino-1-methoxy-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115431
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-methoxy-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606202
tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid?
The IUPAC name of 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid (CID 59115357) is 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid.
What is the SMILES notation for 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid?
The canonical SMILES for 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid is CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)O.
What is the InChIKey of 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid?
The InChIKey is NZKQKQXNTQAAMK-MLURZJSDSA-N. The full InChI is InChI=1S/C24H39N3O7/c1-10-13(16(28)20(31)32)25-18(29)15-14-12(24(14,8)9)11-27(15)19(30)17(22(2,3)4)26-21(33)34-23(5,6)7/h12-15,17H,10-11H2,1-9H3,(H,25,29)(H,26,33)(H,31,32)/t12-,13?,14-,15-,17?/m0/s1.
What are the key properties of 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid?
3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid has a molecular weight of 481.59 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid is sourced from PubChem (CID 59115357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).