6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid

C28H44N4O8 — CID 59115541

IUPAC6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(CCCC(=O)O)NC(=O)OCC(C)C)C2(C)C
InChIInChI=1S/C28H44N4O8/c1-7-10-18(23(35)25(37)29-13-8-2)30-24(36)22-21-17(28(21,5)6)14-32(22)26(38)19(11-9-12-20(33)34)31-27(39)40-15-16(3)4/h8,16-19,21-22H,2,7,9-15H2,1,3-6H3,(H,29,37)(H,30,36)(H,31,39)(H,33,34)/t17-,18?,19?,21-,22-/m0/s1
InChIKeyQJTIQPGUSHLHLI-LYRWKLJTSA-N
MW564.68 g/mol
LogP1.63
Rot. Bonds16

About 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid

6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid (PubChem CID 59115541) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid
PubChem CID59115541
Molecular FormulaC28H44N4O8
Molecular Weight564.68 g/mol
Exact Mass564.32
IUPAC Name6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(CCCC(=O)O)NC(=O)OCC(C)C)C2(C)C
InChIInChI=1S/C28H44N4O8/c1-7-10-18(23(35)25(37)29-13-8-2)30-24(36)22-21-17(28(21,5)6)14-32(22)26(38)19(11-9-12-20(33)34)31-27(39)40-15-16(3)4/h8,16-19,21-22H,2,7,9-15H2,1,3-6H3,(H,29,37)(H,30,36)(H,31,39)(H,33,34)/t17-,18?,19?,21-,22-/m0/s1
InChIKeyQJTIQPGUSHLHLI-LYRWKLJTSA-N
XLogP1.63
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid with MolForge

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Related Compounds

2-methylpropyl N-[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-oxo-1-[3-(prop-2-enylcarbamoyl)cyclohexyl]ethyl]carbamate
CID 59115512
2-methylpropyl N-[1-[3-(cyclopropylmethylcarbamoyl)cyclohexyl]-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]carbamate
CID 59115771
cyclopropylmethyl N-[1-cyclohexyl-2-[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]carbamate
CID 21016676
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
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-[(2S)-2-[[(2S)-2-(methanesulfonamido)-4-methylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908782
[2-cyclohexyl-2-[[1-cyclohexyl-2-[(5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]ethyl] N-ethylcarbamate
CID 143353924
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2R)-2-isocyanato-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821439
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-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]carbamate
CID 58705895
3-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705447
[(2S)-2-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 58818521
(1R,2S,5S)-3-[(2S)-2-[carbamoyl(methyl)amino]-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70331378

Frequently Asked Questions

What is the IUPAC name of 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid?
The IUPAC name of 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid (CID 59115541) is 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)C(CCCC(=O)O)NC(=O)OCC(C)C)C2(C)C.
What is the InChIKey of 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid?
The InChIKey is QJTIQPGUSHLHLI-LYRWKLJTSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-7-10-18(23(35)25(37)29-13-8-2)30-24(36)22-21-17(28(21,5)6)14-32(22)26(38)19(11-9-12-20(33)34)31-27(39)40-15-16(3)4/h8,16-19,21-22H,2,7,9-15H2,1,3-6H3,(H,29,37)(H,30,36)(H,31,39)(H,33,34)/t17-,18?,19?,21-,22-/m0/s1.
What are the key properties of 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid?
6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid has a molecular weight of 564.68 g/mol, XLogP of 1.63, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]-5-(2-methylpropoxycarbonylamino)-6-oxohexanoic acid is sourced from PubChem (CID 59115541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).