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

C30H51N5O7 — CID 58908699

IUPACtert-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
SMILESCCCNC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H51N5O7/c1-11-13-18(22(37)25(39)32-15-19(36)31-14-12-2)33-24(38)21-20-17(30(20,9)10)16-35(21)26(40)23(28(3,4)5)34-27(41)42-29(6,7)8/h17-18,20-21,23H,11-16H2,1-10H3,(H,31,36)(H,32,39)(H,33,38)(H,34,41)/t17-,18?,20-,21-,23+/m0/s1
InChIKeyIXWIOUVNLNKZGL-SUVRBXJUSA-N
MW593.77 g/mol
LogP1.91
Rot. Bonds12

About 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

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 (PubChem CID 58908699) has the molecular formula C30H51N5O7 and a molecular weight of 593.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58908699
Molecular FormulaC30H51N5O7
Molecular Weight593.77 g/mol
Exact Mass593.38
IUPAC Nametert-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
SMILESCCCNC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H51N5O7/c1-11-13-18(22(37)25(39)32-15-19(36)31-14-12-2)33-24(38)21-20-17(30(20,9)10)16-35(21)26(40)23(28(3,4)5)34-27(41)42-29(6,7)8/h17-18,20-21,23H,11-16H2,1-10H3,(H,31,36)(H,32,39)(H,33,38)(H,34,41)/t17-,18?,20-,21-,23+/m0/s1
InChIKeyIXWIOUVNLNKZGL-SUVRBXJUSA-N
XLogP1.91
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[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-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017411
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115443
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705673
methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
CID 58605479
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl N-[(2S)-1-[(1S,2S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58751135
tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is IXWIOUVNLNKZGL-SUVRBXJUSA-N. The full InChI is InChI=1S/C30H51N5O7/c1-11-13-18(22(37)25(39)32-15-19(36)31-14-12-2)33-24(38)21-20-17(30(20,9)10)16-35(21)26(40)23(28(3,4)5)34-27(41)42-29(6,7)8/h17-18,20-21,23H,11-16H2,1-10H3,(H,31,36)(H,32,39)(H,33,38)(H,34,41)/t17-,18?,20-,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.77 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58908699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).