tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate

C33H57N5O7 — CID 163435636

IUPACtert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate
SMILESCCCC(NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H57N5O7/c1-14-15-20(24(40)27(42)34-18(2)16-21(39)45-32(9,10)11)35-26(41)23-22-19(33(22,12)13)17-38(23)28(43)25(30(3,4)5)36-29(44)37-31(6,7)8/h18-20,22-23,25H,14-17H2,1-13H3,(H,34,42)(H,35,41)(H2,36,37,44)/t18-,19-,20?,22?,23-,25+/m0/s1
InChIKeyAUGHLJUXXLVCSZ-IMQOIPPDSA-N
MW635.85 g/mol
LogP3.07
Rot. Bonds11

About tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate

tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate (PubChem CID 163435636) has the molecular formula C33H57N5O7 and a molecular weight of 635.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate
PubChem CID163435636
Molecular FormulaC33H57N5O7
Molecular Weight635.85 g/mol
Exact Mass635.43
IUPAC Nametert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate
SMILESCCCC(NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C33H57N5O7/c1-14-15-20(24(40)27(42)34-18(2)16-21(39)45-32(9,10)11)35-26(41)23-22-19(33(22,12)13)17-38(23)28(43)25(30(3,4)5)36-29(44)37-31(6,7)8/h18-20,22-23,25H,14-17H2,1-13H3,(H,34,42)(H,35,41)(H2,36,37,44)/t18-,19-,20?,22?,23-,25+/m0/s1
InChIKeyAUGHLJUXXLVCSZ-IMQOIPPDSA-N
XLogP3.07
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.85
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21016454
tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58705569
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-[1-[2-[[1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017544
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,2S,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-(propylamino)ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908699
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(cyclopropylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 71178308
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-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 58705455
tert-butyl N-[(2S)-1-[(2S,5S)-6,6-dimethyl-2-[[1-(2-methylsulfonylethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163880455
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
(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885462
tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
CID 58846342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate (CID 163435636) is tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate is CCCC(NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate?
The InChIKey is AUGHLJUXXLVCSZ-IMQOIPPDSA-N. The full InChI is InChI=1S/C33H57N5O7/c1-14-15-20(24(40)27(42)34-18(2)16-21(39)45-32(9,10)11)35-26(41)23-22-19(33(22,12)13)17-38(23)28(43)25(30(3,4)5)36-29(44)37-31(6,7)8/h18-20,22-23,25H,14-17H2,1-13H3,(H,34,42)(H,35,41)(H2,36,37,44)/t18-,19-,20?,22?,23-,25+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate?
tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate has a molecular weight of 635.85 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[[(2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohexanoyl]amino]butanoate is sourced from PubChem (CID 163435636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).