tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H50N4O7 — CID 58908528

IUPACtert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2CCC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H50N4O7/c1-11-13-19(22(35)25(37)31-16-12-2)32-24(36)21-18-14-15-30(9,10)40-20(18)17-34(21)26(38)23(28(3,4)5)33-27(39)41-29(6,7)8/h12,18-21,23H,2,11,13-17H2,1,3-10H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,20-,21-,23+/m0/s1
InChIKeyGTZFSJPHAFGTNR-GRNGOJQOSA-N
MW578.75 g/mol
LogP2.87
Rot. Bonds10

About tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58908528) has the molecular formula C30H50N4O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58908528
Molecular FormulaC30H50N4O7
Molecular Weight578.75 g/mol
Exact Mass578.37
IUPAC Nametert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2CCC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H50N4O7/c1-11-13-19(22(35)25(37)31-16-12-2)32-24(36)21-18-14-15-30(9,10)40-20(18)17-34(21)26(38)23(28(3,4)5)33-27(39)41-29(6,7)8/h12,18-21,23H,2,11,13-17H2,1,3-10H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,20-,21-,23+/m0/s1
InChIKeyGTZFSJPHAFGTNR-GRNGOJQOSA-N
XLogP2.87
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

3-[[(5S)-6-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrole-5-carbonyl]amino]-2-oxohexanoic acid
CID 58605805
tert-butyl N-[(2S)-1-[(3aR,4S,6aS)-4-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115566
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-[[(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
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-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 58705755
tert-butyl N-[1-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
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
(3-methylcyclopentyl) 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 21016491
[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908835
tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017384
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58908528) is tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@H]2CCC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GTZFSJPHAFGTNR-GRNGOJQOSA-N. The full InChI is InChI=1S/C30H50N4O7/c1-11-13-19(22(35)25(37)31-16-12-2)32-24(36)21-18-14-15-30(9,10)40-20(18)17-34(21)26(38)23(28(3,4)5)33-27(39)41-29(6,7)8/h12,18-21,23H,2,11,13-17H2,1,3-10H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,20-,21-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4aR,5S,7aR)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2,2-dimethyl-3,4,4a,5,7,7a-hexahydropyrano[2,3-c]pyrrol-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).